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ASINEX-ZINC04476158

 MMsINC code: MMs00339820
Type: Ionized
Formula: C10H16N3O2+
SMILES:   OCC[NH2+]CCNC(=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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.257 g/mol  logS: 0.18712  SlogP: -1.6329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449755  Sterimol/B1: 2.47273  Sterimol/B2: 3.04178  Sterimol/B3: 3.34699
  Sterimol/B4: 4.8693  Sterimol/L: 15.0843 
 
 Surface and Volume Properties
  Accessible surface: 457.304  Positive charged surface: 371.158  Negative charged surface: 86.1456  Volume: 210.125
  Hydrophobic surface: 316.435  Hydrophilic surface: 140.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00339819
ASINEX-ZINC04476158