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PUBCHEM-ZINC05849599

 MMsINC code: MMs03415971
Type: Neutral
Formula: C13H24N6O3
SMILES:   O=C(NCC(=O)NC(CCCN=C(N)N)C=O)C1NCCC1
InChI:   InChI=1/C13H24N6O3/c14-13(15)17-6-1-3-9(8-20)19-11(21)7-18-12(22)10-4-2-5-16-10/h8-10,16H,1-7H2,(H,18,22)(H,19,21)(H4,14,15,17)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=33.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.374 g/mol  logS: -1.01163  SlogP: -2.4081  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0491522  Sterimol/B1: 2.79721  Sterimol/B2: 3.96673  Sterimol/B3: 4.21503
  Sterimol/B4: 7.84766  Sterimol/L: 16.6811 
 
 Surface and Volume Properties
  Accessible surface: 614.896  Positive charged surface: 473.816  Negative charged surface: 141.08  Volume: 300
  Hydrophobic surface: 304.405  Hydrophilic surface: 310.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03415972
PUBCHEM-ZINC05849599