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NCID-ZINC05011412

 MMsINC code: MMs02427728
Type: Neutral
Formula: C14H18N6+2
SMILES:   [NH2+]=C(Nc1ccc(N)cc1)C(=[NH2+])Nc1ccc(N)cc1
InChI:   InChI=1/C14H16N6/c15-9-1-5-11(6-2-9)19-13(17)14(18)20-12-7-3-10(16)4-8-12/h1-8H,15-16H2,(H2,17,19)(H2,18,20)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.34 g/mol  logS: -3.3779  SlogP: -1.3098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586535  Sterimol/B1: 3.02276  Sterimol/B2: 3.38524  Sterimol/B3: 4.09697
  Sterimol/B4: 7.02388  Sterimol/L: 14.5146 
 
 Surface and Volume Properties
  Accessible surface: 512.074  Positive charged surface: 367.719  Negative charged surface: 144.355  Volume: 270.125
  Hydrophobic surface: 242.706  Hydrophilic surface: 269.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02427729
NCID-ZINC05011412