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NCID-ZINC01763166

 MMsINC code: MMs02368397
Type: Neutral
Formula: C11H13N5O
SMILES:   O(CC)c1ccc(cc1)-c1nc(nc(n1)N)N
InChI:   InChI=1/C11H13N5O/c1-2-17-8-5-3-7(4-6-8)9-14-10(12)16-11(13)15-9/h3-6H,2H2,1H3,(H4,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-34.2359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.259 g/mol  logS: -4.15869  SlogP: 1.1017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00705997  Sterimol/B1: 2.37505  Sterimol/B2: 2.37529  Sterimol/B3: 4.30665
  Sterimol/B4: 4.63244  Sterimol/L: 15.167 
 
 Surface and Volume Properties
  Accessible surface: 466.684  Positive charged surface: 322.937  Negative charged surface: 138.211  Volume: 218.375
  Hydrophobic surface: 235.512  Hydrophilic surface: 231.172
 
 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: no related molecules available.