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ASINEX-ZINC00180655

 MMsINC code: MMs00086077
Type: Neutral
Formula: C12H18N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC)N1CCNCC1)C
InChI:   InChI=1/C12H18N6O2/c1-3-18-8-9(16(2)12(20)15-10(8)19)14-11(18)17-6-4-13-5-7-17/h13H,3-7H2,1-2H3,(H,15,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.316 g/mol  logS: -1.56646  SlogP: -0.1214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120613  Sterimol/B1: 2.49785  Sterimol/B2: 2.86854  Sterimol/B3: 4.38731
  Sterimol/B4: 8.02155  Sterimol/L: 13.468 
 
 Surface and Volume Properties
  Accessible surface: 487.411  Positive charged surface: 395.212  Negative charged surface: 92.1992  Volume: 255.375
  Hydrophobic surface: 294.459  Hydrophilic surface: 192.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00086078
ASINEX-ZINC00180655