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NCID-ZINC04633011

 MMsINC code: MMs02392305
Type: Neutral
Formula: C10H16N4O3
SMILES:   O=C1NC(=NC(=C1)C)NCCCC(N)C(O)=O
InChI:   InChI=1/C10H16N4O3/c1-6-5-8(15)14-10(13-6)12-4-2-3-7(11)9(16)17/h5,7H,2-4,11H2,1H3,(H,16,17)(H2,12,13,14,15)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-8.61686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.263 g/mol  logS: -0.90472  SlogP: -0.8423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380814  Sterimol/B1: 2.11196  Sterimol/B2: 2.90242  Sterimol/B3: 3.33225
  Sterimol/B4: 6.34919  Sterimol/L: 14.7219 
 
 Surface and Volume Properties
  Accessible surface: 483.879  Positive charged surface: 336.287  Negative charged surface: 147.592  Volume: 225.375
  Hydrophobic surface: 226.677  Hydrophilic surface: 257.202
 
 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.