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CHEMBRIDGE-ZINC00386357

 MMsINC code: MMs00611880
Type: Neutral
Formula: C17H19N5O
SMILES:   O(C)c1ccccc1CNc1ccc(cc1)CNc1[nH]ncn1
InChI:   InChI=1/C17H19N5O/c1-23-16-5-3-2-4-14(16)11-18-15-8-6-13(7-9-15)10-19-17-20-12-21-22-17/h2-9,12,18H,10-11H2,1H3,(H2,19,20,21,22)

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Potential Energy
Epot(MMFF94)=76.0615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.373 g/mol  logS: -3.76422  SlogP: 3.5703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355295  Sterimol/B1: 2.43551  Sterimol/B2: 3.29511  Sterimol/B3: 4.07379
  Sterimol/B4: 7.38576  Sterimol/L: 19.4625 
 
 Surface and Volume Properties
  Accessible surface: 593.204  Positive charged surface: 415.372  Negative charged surface: 177.832  Volume: 305.125
  Hydrophobic surface: 428.267  Hydrophilic surface: 164.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.