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PUBCHEM-ZINC05368904

 MMsINC code: MMs03249572
Type: Ionized
Formula: C10H12N3O3-
SMILES:   O=C(N(CCC#N)CCC#N)CCC(=O)[O-]
InChI:   InChI=1/C10H13N3O3/c11-5-1-7-13(8-2-6-12)9(14)3-4-10(15)16/h1-4,7-8H2,(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=3.91107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.224 g/mol  logS: -0.19583  SlogP: -0.827532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102613  Sterimol/B1: 2.42462  Sterimol/B2: 3.40344  Sterimol/B3: 3.52384
  Sterimol/B4: 8.41981  Sterimol/L: 13.3638 
 
 Surface and Volume Properties
  Accessible surface: 454.005  Positive charged surface: 261.86  Negative charged surface: 192.144  Volume: 211.125
  Hydrophobic surface: 168.608  Hydrophilic surface: 285.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Parent related molecule:


MMs03249571
PUBCHEM-ZINC05368904