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NCID-ZINC04772006

 MMsINC code: MMs02402938
Type: Ionized
Formula: C9H10N5O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1ncc2c1N=NNC2=O
InChI:   InChI=1/C9H10N5O5/c15-2-4-5(16)6(17)9(19-4)14-7-3(1-10-14)8(18)12-13-11-7/h1,4-6,9,15-16H,2H2,(H,11,12,18)/q-1/t4-,5+,6+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=62.6295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.209 g/mol  logS: -0.13813  SlogP: -1.2296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928316  Sterimol/B1: 2.38507  Sterimol/B2: 2.55394  Sterimol/B3: 3.87108
  Sterimol/B4: 6.32639  Sterimol/L: 13.2038 
 
 Surface and Volume Properties
  Accessible surface: 432.268  Positive charged surface: 240.884  Negative charged surface: 191.384  Volume: 210
  Hydrophobic surface: 218.579  Hydrophilic surface: 213.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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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Parent related molecule:


MMs02402937
NCID-ZINC04772006