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NCID-ZINC01603818

 MMsINC code: MMs02256432
Type: Tautomer
Formula: C12H19N5
SMILES:   [nH]1c2nc(nc(N(CC)CC)c2nc1)C(C)C
InChI:   InChI=1/C12H19N5/c1-5-17(6-2)12-9-11(14-7-13-9)15-10(16-12)8(3)4/h7-8H,5-6H2,1-4H3,(H,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.319 g/mol  logS: -2.76086  SlogP: 2.3225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138406  Sterimol/B1: 2.40598  Sterimol/B2: 2.5635  Sterimol/B3: 5.11782
  Sterimol/B4: 8.65946  Sterimol/L: 12.5317 
 
 Surface and Volume Properties
  Accessible surface: 471.999  Positive charged surface: 376.631  Negative charged surface: 95.3685  Volume: 240.5
  Hydrophobic surface: 326.976  Hydrophilic surface: 145.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02256431
NCID-ZINC01603818