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ENAMINE-ZINC05504455

 MMsINC code: MMs01617365
Type: Neutral
Formula: C7H12N5+
SMILES:   [NH2+]=C(N\N=C(\C)/c1[nH]ccc1)N
InChI:   InChI=1/C7H11N5/c1-5(11-12-7(8)9)6-3-2-4-10-6/h2-4,10H,1H3,(H4,8,9,12)/p+1/b11-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-24.1976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.208 g/mol  logS: -0.79613  SlogP: -1.5979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00898761  Sterimol/B1: 1.969  Sterimol/B2: 2.27803  Sterimol/B3: 2.44505
  Sterimol/B4: 6.11788  Sterimol/L: 12.7927 
 
 Surface and Volume Properties
  Accessible surface: 380.355  Positive charged surface: 254.722  Negative charged surface: 125.633  Volume: 167.625
  Hydrophobic surface: 169.22  Hydrophilic surface: 211.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs01617366
ENAMINE-ZINC05504455