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NCID-ZINC01654247

 MMsINC code: MMs02293061
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-/m1/s1

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Potential Energy
Epot(MMFF94)=70.4027 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: 0.0629202  Sterimol/B1: 2.45118  Sterimol/B2: 2.70801  Sterimol/B3: 3.43788
  Sterimol/B4: 6.37962  Sterimol/L: 13.1757 
 
 Surface and Volume Properties
  Accessible surface: 458.987  Positive charged surface: 318.692  Negative charged surface: 140.295  Volume: 225.875
  Hydrophobic surface: 183.772  Hydrophilic surface: 275.215
 
 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.