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ASINEX-ZINC04476158

 MMsINC code: MMs00339819
Type: Neutral
Formula: C10H15N3O2
SMILES:   OCCNCCNC(=O)c1ccncc1
InChI:   InChI=1/C10H15N3O2/c14-8-7-12-5-6-13-10(15)9-1-3-11-4-2-9/h1-4,12,14H,5-8H2,(H,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.249 g/mol  logS: 0.16273  SlogP: -0.6067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194509  Sterimol/B1: 2.47147  Sterimol/B2: 2.78016  Sterimol/B3: 2.85118
  Sterimol/B4: 5.26891  Sterimol/L: 15.7253 
 
 Surface and Volume Properties
  Accessible surface: 453.472  Positive charged surface: 355.358  Negative charged surface: 98.1139  Volume: 208.875
  Hydrophobic surface: 324.833  Hydrophilic surface: 128.639
 
 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


MMs00339820
ASINEX-ZINC04476158