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ASINEX-ZINC01556606

 MMsINC code: MMs00255264
Type: Neutral
Formula: C5H11N3O
SMILES:   O=C(N)N1CCNCC1
InChI:   InChI=1/C5H11N3O/c6-5(9)8-3-1-7-2-4-8/h7H,1-4H2,(H2,6,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.90468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.163 g/mol  logS: 0.47989  SlogP: -1.0297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155932  Sterimol/B1: 2.55094  Sterimol/B2: 2.92353  Sterimol/B3: 3.47651
  Sterimol/B4: 4.80068  Sterimol/L: 9.18126 
 
 Surface and Volume Properties
  Accessible surface: 302.058  Positive charged surface: 253.82  Negative charged surface: 48.2384  Volume: 124.5
  Hydrophobic surface: 170.164  Hydrophilic surface: 131.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00255265
ASINEX-ZINC01556606