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PUBCHEM-ZINC01102000

 MMsINC code: MMs02770437
Type: Neutral
Formula: C10H13N3O2
SMILES:   OC(=O)c1nc(N2CCCCC2)cnc1
InChI:   InChI=1/C10H13N3O2/c14-10(15)8-6-11-7-9(12-8)13-4-2-1-3-5-13/h6-7H,1-5H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: 0.01626  SlogP: 1.1651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606261  Sterimol/B1: 2.8856  Sterimol/B2: 3.01299  Sterimol/B3: 3.10499
  Sterimol/B4: 5.63757  Sterimol/L: 12.5493 
 
 Surface and Volume Properties
  Accessible surface: 402.052  Positive charged surface: 308.869  Negative charged surface: 93.183  Volume: 194.125
  Hydrophobic surface: 260.128  Hydrophilic surface: 141.924
 
 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


MMs02770438
PUBCHEM-ZINC01102000