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IBS-ZINC02398777

 MMsINC code: MMs01851109
Type: Neutral
Formula: C12H19N5O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCO)NCC(C)C)C
InChI:   InChI=1/C12H19N5O3/c1-7(2)6-13-11-14-9-8(17(11)4-5-18)10(19)15-12(20)16(9)3/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)=-23.7373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.316 g/mol  logS: -1.72073  SlogP: 0.5093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569547  Sterimol/B1: 2.55638  Sterimol/B2: 3.47368  Sterimol/B3: 3.49592
  Sterimol/B4: 8.17387  Sterimol/L: 14.11 
 
 Surface and Volume Properties
  Accessible surface: 509.918  Positive charged surface: 384.47  Negative charged surface: 125.448  Volume: 263.75
  Hydrophobic surface: 273.847  Hydrophilic surface: 236.071
 
 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.