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NCID-ZINC05371629

 MMsINC code: MMs02456123
Type: Neutral
Formula: C16H17N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1ncc2c1ncnc2Nc1ccccc1
InChI:   InChI=1/C16H17N5O4/c22-7-11-12(23)13(24)16(25-11)21-15-10(6-19-21)14(17-8-18-15)20-9-4-2-1-3-5-9/h1-6,8,11-13,16,22-24H,7H2,(H,17,18,20)/t11-,12+,13+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=132.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.343 g/mol  logS: -2.72514  SlogP: 0.2769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568113  Sterimol/B1: 3.98909  Sterimol/B2: 4.17618  Sterimol/B3: 4.21346
  Sterimol/B4: 4.26468  Sterimol/L: 18.0707 
 
 Surface and Volume Properties
  Accessible surface: 580.657  Positive charged surface: 415.778  Negative charged surface: 160.138  Volume: 302.375
  Hydrophobic surface: 369.882  Hydrophilic surface: 210.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.