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NCID-ZINC04529879

 MMsINC code: MMs02389871
Type: Neutral
Formula: C4H5N3O3
SMILES:   O\N=C/c1[n+]([O-])ccn1O
InChI:   InChI=1/C4H5N3O3/c8-5-3-4-6(9)1-2-7(4)10/h1-3,8-9H/b5-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.102 g/mol  logS: 0.41  SlogP: -0.8331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676991  Sterimol/B1: 2.40152  Sterimol/B2: 2.497  Sterimol/B3: 2.56399
  Sterimol/B4: 5.34825  Sterimol/L: 9.30199 
 
 Surface and Volume Properties
  Accessible surface: 296.379  Positive charged surface: 154.211  Negative charged surface: 142.168  Volume: 114.625
  Hydrophobic surface: 63.1248  Hydrophilic surface: 233.2542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.