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ASINEX-ZINC00119116

 MMsINC code: MMs00077951
Type: Neutral
Formula: C16H17N5O3
SMILES:   O=C1N(C(CC(C)C)C(=O)Nc2nc[nH]n2)C(=O)c2c1cccc2
InChI:   InChI=1/C16H17N5O3/c1-9(2)7-12(13(22)19-16-17-8-18-20-16)21-14(23)10-5-3-4-6-11(10)15(21)24/h3-6,8-9,12H,7H2,1-2H3,(H2,17,18,19,20,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=49.2754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.344 g/mol  logS: -4.69082  SlogP: 1.4541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130385  Sterimol/B1: 2.26576  Sterimol/B2: 2.43948  Sterimol/B3: 5.55953
  Sterimol/B4: 8.9136  Sterimol/L: 15.9378 
 
 Surface and Volume Properties
  Accessible surface: 558.145  Positive charged surface: 349.928  Negative charged surface: 208.216  Volume: 299.375
  Hydrophobic surface: 340.763  Hydrophilic surface: 217.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.