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NCID-ZINC05479407

 MMsINC code: MMs02465181
Type: Ionized
Formula: C13H16N3O3-
SMILES:   OC1CCCC([O-])C1n1c2NC=NC(=O)c2cc1C
InChI:   InChI=1/C13H16N3O3/c1-7-5-8-12(14-6-15-13(8)19)16(7)11-9(17)3-2-4-10(11)18/h5-6,9-11,17H,2-4H2,1H3,(H,14,15,19)/q-1/t9-,10+,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.289 g/mol  logS: -1.4702  SlogP: 1.37102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225337  Sterimol/B1: 1.969  Sterimol/B2: 4.35565  Sterimol/B3: 4.37756
  Sterimol/B4: 8.24805  Sterimol/L: 11.5801 
 
 Surface and Volume Properties
  Accessible surface: 441.564  Positive charged surface: 272.733  Negative charged surface: 168.831  Volume: 241.125
  Hydrophobic surface: 281.718  Hydrophilic surface: 159.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 3
 
 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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MMs02465180
NCID-ZINC05479407