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BACHEM-ZINC02530795

 MMsINC code: MMs00483495
Type: Neutral
Formula: C9H20N4O2
SMILES:   O=C(NC(C(=O)N)C)C(N)CCCCN
InChI:   InChI=1/C9H20N4O2/c1-6(8(12)14)13-9(15)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H2,12,14)(H,13,15)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=35.7722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.285 g/mol  logS: -0.35691  SlogP: -1.5673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422265  Sterimol/B1: 2.55938  Sterimol/B2: 3.40094  Sterimol/B3: 3.86732
  Sterimol/B4: 5.04704  Sterimol/L: 14.9069 
 
 Surface and Volume Properties
  Accessible surface: 469.078  Positive charged surface: 351.38  Negative charged surface: 117.698  Volume: 216.875
  Hydrophobic surface: 198.955  Hydrophilic surface: 270.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00483496
BACHEM-ZINC02530795