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IBS-ZINC02360094

 MMsINC code: MMs01842974
Type: Neutral
Formula: C10H17N6+
SMILES:   [NH2+](C(C)C)CCn1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H16N6/c1-7(2)12-3-4-16-6-15-8-9(11)13-5-14-10(8)16/h5-7,12H,3-4H2,1-2H3,(H2,11,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.288 g/mol  logS: -1.79506  SlogP: -0.3533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844106  Sterimol/B1: 2.10692  Sterimol/B2: 4.26566  Sterimol/B3: 5.05059
  Sterimol/B4: 5.10617  Sterimol/L: 14.3801 
 
 Surface and Volume Properties
  Accessible surface: 459.394  Positive charged surface: 372.145  Negative charged surface: 87.2494  Volume: 221.375
  Hydrophobic surface: 241.462  Hydrophilic surface: 217.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01842975
IBS-ZINC02360094