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PUBCHEM-ZINC04203755

 MMsINC code: MMs03099767
Type: Neutral
Formula: C10H13N3O2
SMILES:   O=[N+]([O-])c1ccc(cc1)C1NCCNC1
InChI:   InChI=1/C10H13N3O2/c14-13(15)9-3-1-8(2-4-9)10-7-11-5-6-12-10/h1-4,10-12H,5-7H2/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -1.83139  SlogP: 0.9242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106067  Sterimol/B1: 2.43972  Sterimol/B2: 2.68418  Sterimol/B3: 3.69486
  Sterimol/B4: 4.88011  Sterimol/L: 13.4864 
 
 Surface and Volume Properties
  Accessible surface: 407.249  Positive charged surface: 261.22  Negative charged surface: 146.029  Volume: 193.375
  Hydrophobic surface: 271.299  Hydrophilic surface: 135.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03099768
PUBCHEM-ZINC04203755