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PUBCHEM-ZINC04521850

 MMsINC code: MMs03127961
Type: Tautomer
Formula: C10H20N4O2
SMILES:   O=C\1NCCNCCCNCCN/C(/O)=C/1
InChI:   InChI=1/C10H20N4O2/c15-9-8-10(16)14-7-5-12-3-1-2-11-4-6-13-9/h8,11-13,15H,1-7H2,(H,14,16)/b9-8-

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Potential Energy
Epot(MMFF94)=53.9695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.296 g/mol  logS: 0.3496  SlogP: -1.3255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132648  Sterimol/B1: 2.55456  Sterimol/B2: 3.03896  Sterimol/B3: 3.27614
  Sterimol/B4: 5.69325  Sterimol/L: 11.9138 
 
 Surface and Volume Properties
  Accessible surface: 406.859  Positive charged surface: 360.155  Negative charged surface: 46.7041  Volume: 221.375
  Hydrophobic surface: 281.789  Hydrophilic surface: 125.07
 
 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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Parent related molecule:


MMs03127960
PUBCHEM-ZINC04521850