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PUBCHEM-ZINC05113487

 MMsINC code: MMs03201738
Type: Neutral
Formula: C6H15N5O2
SMILES:   O=C(NCCNCCNC(=O)N)N
InChI:   InChI=1/C6H15N5O2/c7-5(12)10-3-1-9-2-4-11-6(8)13/h9H,1-4H2,(H3,7,10,12)(H3,8,11,13)

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Potential Energy
Epot(MMFF94)=-44.7595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.219 g/mol  logS: 0.40296  SlogP: -2.0874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016028  Sterimol/B1: 2.38537  Sterimol/B2: 2.40576  Sterimol/B3: 2.45296
  Sterimol/B4: 3.60628  Sterimol/L: 16.3304 
 
 Surface and Volume Properties
  Accessible surface: 425.389  Positive charged surface: 334.209  Negative charged surface: 91.18  Volume: 178.25
  Hydrophobic surface: 143.04  Hydrophilic surface: 282.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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


MMs03201739
PUBCHEM-ZINC05113487