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ASINEX-ZINC04298586

 MMsINC code: MMs00323356
Type: Ionized
Formula: C10H14N3O4-
SMILES:   O=C1NC(=NC(=O)C1)NCCCCCC(=O)[O-]
InChI:   InChI=1/C10H15N3O4/c14-7-6-8(15)13-10(12-7)11-5-3-1-2-4-9(16)17/h1-6H2,(H,16,17)(H2,11,12,13,14,15)/p-1

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Potential Energy
Epot(MMFF94)=-38.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.239 g/mol  logS: -1.248  SlogP: -1.7112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198017  Sterimol/B1: 2.53232  Sterimol/B2: 2.57896  Sterimol/B3: 3.91536
  Sterimol/B4: 4.0893  Sterimol/L: 16.7014 
 
 Surface and Volume Properties
  Accessible surface: 470.625  Positive charged surface: 294.149  Negative charged surface: 176.476  Volume: 216.25
  Hydrophobic surface: 204.462  Hydrophilic surface: 266.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00323355
ASINEX-ZINC04298586