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PUBCHEM-ZINC06095066

 MMsINC code: MMs03541141
Type: Neutral
Formula: C11H13N5O
SMILES:   O=C1N2C3(N=C(NC3n3c1ccc3)N)CCC2
InChI:   InChI=1/C11H13N5O/c12-10-13-9-11(14-10)4-2-6-16(11)8(17)7-3-1-5-15(7)9/h1,3,5,9H,2,4,6H2,(H3,12,13,14)/t9-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=21.0955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.259 g/mol  logS: -0.91647  SlogP: -0.054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231411  Sterimol/B1: 3.4568  Sterimol/B2: 3.58367  Sterimol/B3: 3.63312
  Sterimol/B4: 6.14306  Sterimol/L: 11.5986 
 
 Surface and Volume Properties
  Accessible surface: 416.084  Positive charged surface: 283.575  Negative charged surface: 132.509  Volume: 208.875
  Hydrophobic surface: 250.67  Hydrophilic surface: 165.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.