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IBS-ZINC00380574

 MMsINC code: MMs01735451
Type: Neutral
Formula: C12H17N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(C)=C)NC)C
InChI:   InChI=1/C12H17N5O2/c1-7(2)6-17-8-9(14-11(17)13-3)15(4)12(19)16(5)10(8)18/h1,6H2,2-5H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.40125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.301 g/mol  logS: -1.59971  SlogP: 1.4091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924682  Sterimol/B1: 2.45481  Sterimol/B2: 2.55549  Sterimol/B3: 3.96615
  Sterimol/B4: 8.16072  Sterimol/L: 11.7748 
 
 Surface and Volume Properties
  Accessible surface: 479.61  Positive charged surface: 381.662  Negative charged surface: 97.9481  Volume: 251.125
  Hydrophobic surface: 345.052  Hydrophilic surface: 134.558
 
 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.