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NCID-ZINC05544714

 MMsINC code: MMs02473351
Type: Neutral
Formula: C12H16N4O
SMILES:   O(CC1CCCCC1)c1ncnc2[nH]cnc12
InChI:   InChI=1/C12H16N4O/c1-2-4-9(5-3-1)6-17-12-10-11(14-7-13-10)15-8-16-12/h7-9H,1-6H2,(H,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.287 g/mol  logS: -4.00795  SlogP: 2.312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462892  Sterimol/B1: 2.45806  Sterimol/B2: 2.72718  Sterimol/B3: 3.53731
  Sterimol/B4: 6.71278  Sterimol/L: 14.3454 
 
 Surface and Volume Properties
  Accessible surface: 459.233  Positive charged surface: 380.136  Negative charged surface: 79.0977  Volume: 225.625
  Hydrophobic surface: 337.676  Hydrophilic surface: 121.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.