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MICROSOURCE-ZINC03979101

 MMsINC code: MMs02189554
Type: Ionized
Formula: C10H11N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2N=CNC(=O)c2nc1
InChI:   InChI=1/C10H11N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-16H,1H2,(H,11,12,18)/q-1/t4-,6-,7-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.221 g/mol  logS: -0.68625  SlogP: -1.5685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122313  Sterimol/B1: 2.45644  Sterimol/B2: 2.58144  Sterimol/B3: 4.90726
  Sterimol/B4: 5.26074  Sterimol/L: 13.1896 
 
 Surface and Volume Properties
  Accessible surface: 439.25  Positive charged surface: 283.052  Negative charged surface: 156.198  Volume: 214.75
  Hydrophobic surface: 182.547  Hydrophilic surface: 256.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  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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MMs02189553
MICROSOURCE-ZINC03979101