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ASINEX-ZINC00287515

 MMsINC code: MMs00109442
Type: Neutral
Formula: C11H15N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC=C)NC)C
InChI:   InChI=1/C11H15N5O2/c1-5-6-16-7-8(13-10(16)12-2)14(3)11(18)15(4)9(7)17/h5H,1,6H2,2-4H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.9876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.274 g/mol  logS: -1.58276  SlogP: 1.019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714499  Sterimol/B1: 2.67333  Sterimol/B2: 2.67458  Sterimol/B3: 3.33516
  Sterimol/B4: 8.08743  Sterimol/L: 12.2694 
 
 Surface and Volume Properties
  Accessible surface: 465.133  Positive charged surface: 376.257  Negative charged surface: 88.8755  Volume: 234.375
  Hydrophobic surface: 312.829  Hydrophilic surface: 152.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.