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NCID-ZINC01857342

 MMsINC code: MMs02372476
Type: Neutral
Formula: C12H14N4O2
SMILES:   O=C1NC=Nc2n(cnc12)C1CCC(C=C1)CO
InChI:   InChI=1/C12H14N4O2/c17-5-8-1-3-9(4-2-8)16-7-15-10-11(16)13-6-14-12(10)18/h1,3,6-9,17H,2,4-5H2,(H,13,14,18)/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.27 g/mol  logS: -1.66228  SlogP: 0.8814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851216  Sterimol/B1: 2.47837  Sterimol/B2: 2.99535  Sterimol/B3: 4.04879
  Sterimol/B4: 5.45703  Sterimol/L: 14.6064 
 
 Surface and Volume Properties
  Accessible surface: 450.006  Positive charged surface: 330.862  Negative charged surface: 119.143  Volume: 226
  Hydrophobic surface: 243.596  Hydrophilic surface: 206.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.