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PUBCHEM-ZINC05115606

 MMsINC code: MMs03203477
Type: Neutral
Formula: C16H22N6O3
SMILES:   O(C(=O)C(\N=C(/O)\c1nc(ccc1)CNCCN)Cc1[nH]cnc1)C
InChI:   InChI=1/C16H22N6O3/c1-25-16(24)14(7-12-9-19-10-20-12)22-15(23)13-4-2-3-11(21-13)8-18-6-5-17/h2-4,9-10,14,18H,5-8,17H2,1H3,(H,19,20)(H,22,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=81.1473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.391 g/mol  logS: -0.92329  SlogP: 0.20827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810142  Sterimol/B1: 2.15496  Sterimol/B2: 2.87441  Sterimol/B3: 5.93407
  Sterimol/B4: 8.2228  Sterimol/L: 18.5397 
 
 Surface and Volume Properties
  Accessible surface: 653.896  Positive charged surface: 522.637  Negative charged surface: 131.259  Volume: 331.5
  Hydrophobic surface: 431.673  Hydrophilic surface: 222.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03203478
PUBCHEM-ZINC05115606