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OAKWOOD-ZINC04202450

 MMsINC code: MMs02548082
Type: Neutral
Formula: C8H13N3+2
SMILES:   [NH3+]Cc1ccc(cc1)C(=[NH2+])N
InChI:   InChI=1/C8H11N3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H3,10,11)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.213 g/mol  logS: -1.4539  SlogP: -1.8407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717556  Sterimol/B1: 2.15185  Sterimol/B2: 2.45997  Sterimol/B3: 3.45583
  Sterimol/B4: 4.6978  Sterimol/L: 11.86 
 
 Surface and Volume Properties
  Accessible surface: 369.753  Positive charged surface: 291.608  Negative charged surface: 78.1455  Volume: 160.625
  Hydrophobic surface: 162.692  Hydrophilic surface: 207.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs02548083
OAKWOOD-ZINC04202450