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PUBCHEM-ZINC05930517

 MMsINC code: MMs03449181
Type: Neutral
Formula: C17H18N6O4
SMILES:   O1C(CO)C(n2nncc2-c2ncccc2)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C17H18N6O4/c1-10-8-22(17(26)20-16(10)25)15-6-12(14(9-24)27-15)23-13(7-19-21-23)11-4-2-3-5-18-11/h2-5,7-8,12,14-15,24H,6,9H2,1H3,(H,20,25,26)/t12-,14+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=35.3331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.369 g/mol  logS: -1.24594  SlogP: 0.5396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155916  Sterimol/B1: 2.94128  Sterimol/B2: 4.89828  Sterimol/B3: 5.54864
  Sterimol/B4: 6.09735  Sterimol/L: 15.6773 
 
 Surface and Volume Properties
  Accessible surface: 588.111  Positive charged surface: 371.284  Negative charged surface: 216.827  Volume: 323.375
  Hydrophobic surface: 382.866  Hydrophilic surface: 205.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.