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CHEMBLOCK-ZINC01409311

 MMsINC code: MMs00518333
Type: Neutral
Formula: C12H19N7+2
SMILES:   [nH+]1c[nH]cc1CCNC(=[NH2+])Nc1nc(cc(n1)C)C
InChI:   InChI=1/C12H17N7/c1-8-5-9(2)18-12(17-8)19-11(13)15-4-3-10-6-14-7-16-10/h5-7H,3-4H2,1-2H3,(H,14,16)(H3,13,15,17,18,19)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-67.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.333 g/mol  logS: -2.29806  SlogP: -1.40509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283677  Sterimol/B1: 2.03256  Sterimol/B2: 3.19507  Sterimol/B3: 3.7753
  Sterimol/B4: 7.22037  Sterimol/L: 17.1027 
 
 Surface and Volume Properties
  Accessible surface: 539.005  Positive charged surface: 449.635  Negative charged surface: 89.3706  Volume: 262.75
  Hydrophobic surface: 319.977  Hydrophilic surface: 219.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 5
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00518334
CHEMBLOCK-ZINC01409311


MMs00518335
CHEMBLOCK-ZINC01409311