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PUBCHEM-ZINC00346518

 MMsINC code: MMs02660423
Type: Neutral
Formula: C15H17N5O
SMILES:   O=C(N1CCN(CC1)c1ncccn1)Cc1cccnc1
InChI:   InChI=1/C15H17N5O/c21-14(11-13-3-1-4-16-12-13)19-7-9-20(10-8-19)15-17-5-2-6-18-15/h1-6,12H,7-11H2

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Potential Energy
Epot(MMFF94)=94.6455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.335 g/mol  logS: -1.60354  SlogP: 0.76287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712324  Sterimol/B1: 3.57333  Sterimol/B2: 3.66973  Sterimol/B3: 3.85861
  Sterimol/B4: 4.04595  Sterimol/L: 17.3899 
 
 Surface and Volume Properties
  Accessible surface: 521.169  Positive charged surface: 420.069  Negative charged surface: 101.1  Volume: 272.625
  Hydrophobic surface: 448.396  Hydrophilic surface: 72.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.