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ASINEX-ZINC00079031

 MMsINC code: MMs00070769
Type: Neutral
Formula: C10H15N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCC)N)C
InChI:   InChI=1/C10H15N5O2/c1-4-5-15-6-7(12-9(15)11)13(2)10(17)14(3)8(6)16/h4-5H2,1-3H3,(H2,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.263 g/mol  logS: -1.53993  SlogP: 0.7835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551694  Sterimol/B1: 2.49993  Sterimol/B2: 3.12962  Sterimol/B3: 3.63152
  Sterimol/B4: 6.38253  Sterimol/L: 12.2452 
 
 Surface and Volume Properties
  Accessible surface: 440.882  Positive charged surface: 348.252  Negative charged surface: 92.6302  Volume: 218.875
  Hydrophobic surface: 262.148  Hydrophilic surface: 178.734
 
 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.