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CHEMDIV-ZINC06769676

 MMsINC code: MMs01018613
Type: Ionized
Formula: C9H10N3O2-
SMILES:   O=C([O-])c1cnc(nc1)N1CCCC1
InChI:   InChI=1/C9H11N3O2/c13-8(14)7-5-10-9(11-6-7)12-3-1-2-4-12/h5-6H,1-4H2,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.9905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.198 g/mol  logS: -1.59912  SlogP: -0.5597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345033  Sterimol/B1: 2.45948  Sterimol/B2: 2.77834  Sterimol/B3: 2.91431
  Sterimol/B4: 4.76737  Sterimol/L: 12.441 
 
 Surface and Volume Properties
  Accessible surface: 381.056  Positive charged surface: 275.796  Negative charged surface: 105.26  Volume: 175.5
  Hydrophobic surface: 252.343  Hydrophilic surface: 128.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01018612
CHEMDIV-ZINC06769676