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PUBCHEM-ZINC06869927

 MMsINC code: MMs03883797
Type: Neutral
Formula: C12H16N4O2
SMILES:   O=C1NNC(=O)c2c1c(N(CCN)CC)ccc2
InChI:   InChI=1/C12H16N4O2/c1-2-16(7-6-13)9-5-3-4-8-10(9)12(18)15-14-11(8)17/h3-5H,2,6-7,13H2,1H3,(H,14,17)(H,15,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.286 g/mol  logS: -1.88388  SlogP: -0.1402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24104  Sterimol/B1: 2.47815  Sterimol/B2: 4.08065  Sterimol/B3: 5.65436
  Sterimol/B4: 6.40581  Sterimol/L: 12.9012 
 
 Surface and Volume Properties
  Accessible surface: 449.377  Positive charged surface: 312.88  Negative charged surface: 136.498  Volume: 232.125
  Hydrophobic surface: 215.55  Hydrophilic surface: 233.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03883798
PUBCHEM-ZINC06869927