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NCID-ZINC05724134

 MMsINC code: MMs02490925
Type: Neutral
Formula: C11H13N3O5
SMILES:   O1C(C(O)C(O)C1CO)c1c2N=CNC(=O)c2[nH]c1
InChI:   InChI=1/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)/t5-,8+,9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=53.0445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.241 g/mol  logS: -0.34129  SlogP: -1.3326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859318  Sterimol/B1: 2.61085  Sterimol/B2: 3.43111  Sterimol/B3: 3.63206
  Sterimol/B4: 6.26506  Sterimol/L: 13.4435 
 
 Surface and Volume Properties
  Accessible surface: 456.02  Positive charged surface: 323.92  Negative charged surface: 132.1  Volume: 224.5
  Hydrophobic surface: 139.038  Hydrophilic surface: 316.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.