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CHEMBRIDGE-ZINC02876830

 MMsINC code: MMs00732173
Type: Neutral
Formula: C17H18N4O2
SMILES:   O=C1N(C(=O)C2C1CCCC2)c1[nH]nc(n1)Cc1ccccc1
InChI:   InChI=1/C17H18N4O2/c22-15-12-8-4-5-9-13(12)16(23)21(15)17-18-14(19-20-17)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,18,19,20)/t12-,13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.357 g/mol  logS: -3.9479  SlogP: 2.07507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691041  Sterimol/B1: 2.53464  Sterimol/B2: 3.34459  Sterimol/B3: 4.99071
  Sterimol/B4: 5.3536  Sterimol/L: 15.7743 
 
 Surface and Volume Properties
  Accessible surface: 549.73  Positive charged surface: 358.644  Negative charged surface: 191.086  Volume: 289
  Hydrophobic surface: 421.694  Hydrophilic surface: 128.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.