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NCID-ZINC05520758

 MMsINC code: MMs02470384
Type: Ionized
Formula: C6H6N3O3-
SMILES:   O1N=C(CC1C(N)C(=O)[O-])C#N
InChI:   InChI=1/C6H7N3O3/c7-2-3-1-4(12-9-3)5(8)6(10)11/h4-5H,1,8H2,(H,10,11)/p-1/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=45.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.132 g/mol  logS: -0.50522  SlogP: -2.26792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146293  Sterimol/B1: 2.3133  Sterimol/B2: 3.50221  Sterimol/B3: 3.77237
  Sterimol/B4: 4.19821  Sterimol/L: 11.9914 
 
 Surface and Volume Properties
  Accessible surface: 331.848  Positive charged surface: 161.789  Negative charged surface: 170.059  Volume: 140.75
  Hydrophobic surface: 72.3078  Hydrophilic surface: 259.5402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02470383
NCID-ZINC05520758