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ASINEX-ZINC00119645

 MMsINC code: MMs00078041
Type: Neutral
Formula: C12H19N5O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(C)C)NCC)C
InChI:   InChI=1/C12H19N5O2/c1-5-13-11-14-9-8(17(11)6-7(2)3)10(18)15-12(19)16(9)4/h7H,5-6H2,1-4H3,(H,13,14)(H,15,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.317 g/mol  logS: -2.25048  SlogP: 1.5369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860904  Sterimol/B1: 2.55934  Sterimol/B2: 2.70117  Sterimol/B3: 3.87801
  Sterimol/B4: 8.87265  Sterimol/L: 11.9539 
 
 Surface and Volume Properties
  Accessible surface: 485.789  Positive charged surface: 365.905  Negative charged surface: 119.884  Volume: 253.75
  Hydrophobic surface: 285.913  Hydrophilic surface: 199.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.