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ASINEX-ZINC00814387

 MMsINC code: MMs00177585
Type: Neutral
Formula: C11H13N3O2
SMILES:   OC(=O)CCCc1[nH]c2c(n1)cc(N)cc2
InChI:   InChI=1/C11H13N3O2/c12-7-4-5-8-9(6-7)14-10(13-8)2-1-3-11(15)16/h4-6H,1-3,12H2,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -1.47184  SlogP: 1.55237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337927  Sterimol/B1: 2.46796  Sterimol/B2: 3.36803  Sterimol/B3: 3.752
  Sterimol/B4: 4.40312  Sterimol/L: 15.2512 
 
 Surface and Volume Properties
  Accessible surface: 447.552  Positive charged surface: 303.583  Negative charged surface: 143.969  Volume: 205.625
  Hydrophobic surface: 244.169  Hydrophilic surface: 203.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00177586
ASINEX-ZINC00814387