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NCID-ZINC06001804

 MMsINC code: MMs02514218
Type: Neutral
Formula: C13H16N4O2
SMILES:   OC(=O)c1ccccc1\C=N/N=C1NCCCCN1
InChI:   InChI=1/C13H16N4O2/c18-12(19)11-6-2-1-5-10(11)9-16-17-13-14-7-3-4-8-15-13/h1-2,5-6,9H,3-4,7-8H2,(H,18,19)(H2,14,15,17)/b16-9-

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Potential Energy
Epot(MMFF94)=74.4068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.297 g/mol  logS: -2.22802  SlogP: 1.0477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360383  Sterimol/B1: 2.43842  Sterimol/B2: 2.59884  Sterimol/B3: 3.59898
  Sterimol/B4: 6.49714  Sterimol/L: 14.4651 
 
 Surface and Volume Properties
  Accessible surface: 488.756  Positive charged surface: 362.115  Negative charged surface: 126.641  Volume: 246.125
  Hydrophobic surface: 299.24  Hydrophilic surface: 189.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02514219
NCID-ZINC06001804