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CHEMBLOCK-ZINC04576355

 MMsINC code: MMs00558046
Type: Neutral
Formula: C13H19N5O
SMILES:   O=C(Nc1n[nH]c2nc(cc(c12)C)C)NCCCC
InChI:   InChI=1/C13H19N5O/c1-4-5-6-14-13(19)16-12-10-8(2)7-9(3)15-11(10)17-18-12/h7H,4-6H2,1-3H3,(H3,14,15,16,17,18,19)

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Potential Energy
Epot(MMFF94)=27.0372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.329 g/mol  logS: -3.8326  SlogP: 2.49634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117513  Sterimol/B1: 2.37568  Sterimol/B2: 2.51337  Sterimol/B3: 3.77966
  Sterimol/B4: 5.47859  Sterimol/L: 18.3933 
 
 Surface and Volume Properties
  Accessible surface: 530.836  Positive charged surface: 378.871  Negative charged surface: 145.707  Volume: 258.5
  Hydrophobic surface: 374.483  Hydrophilic surface: 156.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.