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CHEMDIV-ZINC00213926

 MMsINC code: MMs00841306
Type: Neutral
Formula: C14H16N5+
SMILES:   [nH+]1c2ncnc(N(CC)c3cc(ccc3)C)c2[nH]c1
InChI:   InChI=1/C14H15N5/c1-3-19(11-6-4-5-10(2)7-11)14-12-13(16-8-15-12)17-9-18-14/h4-9H,3H2,1-2H3,(H,15,16,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.317 g/mol  logS: -4.31121  SlogP: 2.23842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108789  Sterimol/B1: 2.46129  Sterimol/B2: 2.65944  Sterimol/B3: 4.1853
  Sterimol/B4: 7.75607  Sterimol/L: 13.343 
 
 Surface and Volume Properties
  Accessible surface: 485.61  Positive charged surface: 359.717  Negative charged surface: 125.893  Volume: 253.75
  Hydrophobic surface: 310.751  Hydrophilic surface: 174.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs00841307
CHEMDIV-ZINC00213926