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PUBCHEM-ZINC05116858

 MMsINC code: MMs03204517
Type: Neutral
Formula: C7H13N5
SMILES:   [nH]1cncc1CCCN=C(N)N
InChI:   InChI=1/C7H13N5/c8-7(9)11-3-1-2-6-4-10-5-12-6/h4-5H,1-3H2,(H,10,12)(H4,8,9,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.216 g/mol  logS: -0.69936  SlogP: -0.38433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104279  Sterimol/B1: 2.55358  Sterimol/B2: 2.9711  Sterimol/B3: 3.40005
  Sterimol/B4: 4.32453  Sterimol/L: 12.6908 
 
 Surface and Volume Properties
  Accessible surface: 391.849  Positive charged surface: 328.898  Negative charged surface: 62.9507  Volume: 167.625
  Hydrophobic surface: 198.297  Hydrophilic surface: 193.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs03204518
PUBCHEM-ZINC05116858