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PUBCHEM-ZINC05504177

 MMsINC code: MMs03290740
Type: Neutral
Formula: C11H18N4O3
SMILES:   O=C1NC(=NC=C1C)NCCCCC(N)C(O)=O
InChI:   InChI=1/C11H18N4O3/c1-7-6-14-11(15-9(7)16)13-5-3-2-4-8(12)10(17)18/h6,8H,2-5,12H2,1H3,(H,17,18)(H2,13,14,15,16)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-3.01518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.29 g/mol  logS: -0.81728  SlogP: -0.4522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02738  Sterimol/B1: 2.85717  Sterimol/B2: 2.90221  Sterimol/B3: 3.25042
  Sterimol/B4: 4.44634  Sterimol/L: 17.246 
 
 Surface and Volume Properties
  Accessible surface: 502.06  Positive charged surface: 361.339  Negative charged surface: 140.721  Volume: 237.375
  Hydrophobic surface: 251.734  Hydrophilic surface: 250.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.