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NCID-ZINC04429445

 MMsINC code: MMs02387478
Type: Ionized
Formula: C7H4N5O4-
SMILES:   O=C1NC=2N=C(NC(=O)C=2N=C1C(=O)[O-])N
InChI:   InChI=1/C7H5N5O4/c8-7-11-3-1(4(13)12-7)9-2(6(15)16)5(14)10-3/h(H,15,16)(H4,8,10,11,12,13,14)/p-1

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Potential Energy
Epot(MMFF94)=22.1316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.14 g/mol  logS: -2.03794  SlogP: -4.0793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177925  Sterimol/B1: 2.95477  Sterimol/B2: 2.95478  Sterimol/B3: 3.95592
  Sterimol/B4: 4.54652  Sterimol/L: 11.9629 
 
 Surface and Volume Properties
  Accessible surface: 374.095  Positive charged surface: 191  Negative charged surface: 183.095  Volume: 164.5
  Hydrophobic surface: 8.05979  Hydrophilic surface: 366.03521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02387477
NCID-ZINC04429445