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CHEMDIV-ZINC06738756

 MMsINC code: MMs01007087
Type: Ionized
Formula: C12H14N3O3-
SMILES:   o1c2ncnc(NCC(C)C)c2c(C(=O)[O-])c1C
InChI:   InChI=1/C12H15N3O3/c1-6(2)4-13-10-9-8(12(16)17)7(3)18-11(9)15-5-14-10/h5-6H,4H2,1-3H3,(H,16,17)(H,13,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.52468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.262 g/mol  logS: -3.87928  SlogP: 0.96262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474048  Sterimol/B1: 2.95673  Sterimol/B2: 3.436  Sterimol/B3: 3.54799
  Sterimol/B4: 6.98607  Sterimol/L: 13.927 
 
 Surface and Volume Properties
  Accessible surface: 459.245  Positive charged surface: 300.538  Negative charged surface: 153.392  Volume: 228.625
  Hydrophobic surface: 256.195  Hydrophilic surface: 203.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01007086
CHEMDIV-ZINC06738756