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IBS-ZINC03983852

 MMsINC code: MMs01872613
Type: Neutral
Formula: C12H19N5O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)C(C)C)NCCCO)C
InChI:   InChI=1/C12H19N5O3/c1-7(2)17-8-9(14-11(17)13-5-4-6-18)16(3)12(20)15-10(8)19/h7,18H,4-6H2,1-3H3,(H,13,14)(H,15,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.6421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.316 g/mol  logS: -1.84617  SlogP: 0.6534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064963  Sterimol/B1: 2.37353  Sterimol/B2: 2.56253  Sterimol/B3: 4.87496
  Sterimol/B4: 8.22719  Sterimol/L: 14.9038 
 
 Surface and Volume Properties
  Accessible surface: 516.175  Positive charged surface: 382.908  Negative charged surface: 133.267  Volume: 261.5
  Hydrophobic surface: 276.207  Hydrophilic surface: 239.968
 
 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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Ions/Tautomers related molecules: no related molecules available.