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NCID-ZINC01606176

 MMsINC code: MMs02258191
Type: Neutral
Formula: C14H21N5O3
SMILES:   O(C)c1c(OC)cc(N2C(N=C(N=C2N)N)(C)C)cc1OC
InChI:   InChI=1/C14H21N5O3/c1-14(2)18-12(15)17-13(16)19(14)8-6-9(20-3)11(22-5)10(7-8)21-4/h6-7H,1-5H3,(H4,15,16,17,18)

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Potential Energy
Epot(MMFF94)=36.2498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.354 g/mol  logS: -2.96261  SlogP: 0.8979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208712  Sterimol/B1: 2.42189  Sterimol/B2: 5.52101  Sterimol/B3: 6.25732
  Sterimol/B4: 6.8869  Sterimol/L: 14.4268 
 
 Surface and Volume Properties
  Accessible surface: 540.171  Positive charged surface: 444.967  Negative charged surface: 95.2045  Volume: 293.375
  Hydrophobic surface: 331.352  Hydrophilic surface: 208.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.