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PUBCHEM-ZINC05140732

 MMsINC code: MMs03212440
Type: Neutral
Formula: C10H13N3O3
SMILES:   OC(=O)CCC(N(N=O)C)c1cccnc1
InChI:   InChI=1/C10H13N3O3/c1-13(12-16)9(4-5-10(14)15)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3,(H,14,15)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.232 g/mol  logS: -0.38012  SlogP: 1.6962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173202  Sterimol/B1: 2.42525  Sterimol/B2: 2.77943  Sterimol/B3: 4.37217
  Sterimol/B4: 6.8043  Sterimol/L: 12.9886 
 
 Surface and Volume Properties
  Accessible surface: 426.659  Positive charged surface: 278.357  Negative charged surface: 148.302  Volume: 206.875
  Hydrophobic surface: 312.437  Hydrophilic surface: 114.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03212441
PUBCHEM-ZINC05140732