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NCID-ZINC04879197

 MMsINC code: MMs02411817
Type: Neutral
Formula: C11H13N3O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2cc1
InChI:   InChI=1/C11H13N3O5/c15-3-6-7(16)8(17)11(19-6)14-2-1-5-9(14)12-4-13-10(5)18/h1-2,4,6-8,11,15-17H,3H2,(H,12,13,18)/t6-,7+,8+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=79.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.241 g/mol  logS: -0.30081  SlogP: -1.4017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104144  Sterimol/B1: 2.43274  Sterimol/B2: 3.33906  Sterimol/B3: 3.93736
  Sterimol/B4: 5.86183  Sterimol/L: 13.3449 
 
 Surface and Volume Properties
  Accessible surface: 454.522  Positive charged surface: 319.651  Negative charged surface: 134.871  Volume: 225.625
  Hydrophobic surface: 193.456  Hydrophilic surface: 261.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.