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ASINEX-ZINC00041073

 MMsINC code: MMs00062716
Type: Neutral
Formula: C13H18N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC=C)N1CCNCC1)C
InChI:   InChI=1/C13H18N6O2/c1-3-6-19-9-10(17(2)13(21)16-11(9)20)15-12(19)18-7-4-14-5-8-18/h3,14H,1,4-8H2,2H3,(H,16,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.327 g/mol  logS: -1.73548  SlogP: 0.0447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125536  Sterimol/B1: 2.03263  Sterimol/B2: 3.01698  Sterimol/B3: 4.22389
  Sterimol/B4: 8.35001  Sterimol/L: 13.4394 
 
 Surface and Volume Properties
  Accessible surface: 498.183  Positive charged surface: 388.998  Negative charged surface: 109.186  Volume: 269
  Hydrophobic surface: 282.162  Hydrophilic surface: 216.021
 
 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


MMs00062717
ASINEX-ZINC00041073