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NCID-ZINC01847078

 MMsINC code: MMs02371178
Type: Neutral
Formula: C12H16N4O
SMILES:   O=C1NC=Nc2[nH]cc(c12)CN1CCCCC1
InChI:   InChI=1/C12H16N4O/c17-12-10-9(6-13-11(10)14-8-15-12)7-16-4-2-1-3-5-16/h6,8H,1-5,7H2,(H2,13,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.287 g/mol  logS: -1.46781  SlogP: 1.6702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115789  Sterimol/B1: 2.45593  Sterimol/B2: 2.99657  Sterimol/B3: 3.84854
  Sterimol/B4: 6.39953  Sterimol/L: 12.5988 
 
 Surface and Volume Properties
  Accessible surface: 433.448  Positive charged surface: 326.57  Negative charged surface: 106.878  Volume: 223
  Hydrophobic surface: 270.754  Hydrophilic surface: 162.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02371179
NCID-ZINC01847078