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PUBCHEM-ZINC05782301

 MMsINC code: MMs03383868
Type: Neutral
Formula: C10H15N3O
SMILES:   O(CCN=C(N)N)c1cc(ccc1)C
InChI:   InChI=1/C10H15N3O/c1-8-3-2-4-9(7-8)14-6-5-13-10(11)12/h2-4,7H,5-6H2,1H3,(H4,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.25 g/mol  logS: -2.22972  SlogP: 0.64722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645087  Sterimol/B1: 2.45822  Sterimol/B2: 3.15128  Sterimol/B3: 3.50151
  Sterimol/B4: 5.51244  Sterimol/L: 13.8774 
 
 Surface and Volume Properties
  Accessible surface: 437.946  Positive charged surface: 310.71  Negative charged surface: 127.236  Volume: 198.625
  Hydrophobic surface: 290.084  Hydrophilic surface: 147.862
 
 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


MMs03383869
PUBCHEM-ZINC05782301