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ENAMINE-ZINC00544696

 MMsINC code: MMs01232854
Type: Neutral
Formula: C16H17N5O3
SMILES:   O=C1N(C(CC(C)C)C(=O)Nn2cnnc2)C(=O)c2c1cccc2
InChI:   InChI=1/C16H17N5O3/c1-10(2)7-13(14(22)19-20-8-17-18-9-20)21-15(23)11-5-3-4-6-12(11)16(21)24/h3-6,8-10,13H,7H2,1-2H3,(H,19,22)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.344 g/mol  logS: -4.06549  SlogP: 1.0591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146186  Sterimol/B1: 2.37992  Sterimol/B2: 2.53945  Sterimol/B3: 5.56893
  Sterimol/B4: 9.17468  Sterimol/L: 15.0129 
 
 Surface and Volume Properties
  Accessible surface: 549.568  Positive charged surface: 323.511  Negative charged surface: 226.057  Volume: 299.75
  Hydrophobic surface: 372.852  Hydrophilic surface: 176.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.