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NCID-ZINC05520759

 MMsINC code: MMs02470386
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-/m0/s1

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Potential Energy
Epot(MMFF94)=45.7695 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: 0.106372  Sterimol/B1: 2.78114  Sterimol/B2: 2.97068  Sterimol/B3: 3.16768
  Sterimol/B4: 4.4072  Sterimol/L: 11.3492 
 
 Surface and Volume Properties
  Accessible surface: 331.971  Positive charged surface: 161.072  Negative charged surface: 170.899  Volume: 140.125
  Hydrophobic surface: 68.4705  Hydrophilic surface: 263.5005
 
 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:


MMs02470385
NCID-ZINC05520759