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NCID-ZINC01745820

 MMsINC code: MMs02360684
Type: Neutral
Formula: C14H15N5O
SMILES:   O=C1NC(=Nc2n(cnc12)CCCc1ccccc1)N
InChI:   InChI=1/C14H15N5O/c15-14-17-12-11(13(20)18-14)16-9-19(12)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H3,15,17,18,20)

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Potential Energy
Epot(MMFF94)=21.5505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.308 g/mol  logS: -3.13221  SlogP: 1.47187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829499  Sterimol/B1: 2.57062  Sterimol/B2: 3.58281  Sterimol/B3: 4.63855
  Sterimol/B4: 6.15477  Sterimol/L: 14.6033 
 
 Surface and Volume Properties
  Accessible surface: 512.722  Positive charged surface: 332.742  Negative charged surface: 179.98  Volume: 255.75
  Hydrophobic surface: 330.668  Hydrophilic surface: 182.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.