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IFLAB-ZINC04315982

 MMsINC code: MMs02039850
Type: Neutral
Formula: C15H15N5O2
SMILES:   O=C(Nc1ccccc1C#N)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C15H15N5O2/c16-10-12-4-1-2-5-13(12)19-15(22)14(21)18-6-3-8-20-9-7-17-11-20/h1-2,4-5,7,9,11H,3,6,8H2,(H,18,21)(H,19,22)

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Potential Energy
Epot(MMFF94)=66.3704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.318 g/mol  logS: -2.60481  SlogP: 1.16618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266316  Sterimol/B1: 3.20086  Sterimol/B2: 3.36388  Sterimol/B3: 3.6583
  Sterimol/B4: 6.58287  Sterimol/L: 18.3053 
 
 Surface and Volume Properties
  Accessible surface: 568.626  Positive charged surface: 366.765  Negative charged surface: 201.861  Volume: 279.75
  Hydrophobic surface: 370.409  Hydrophilic surface: 198.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.