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NCID-ZINC01761457

 MMsINC code: MMs02367522
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-/m0/s1

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Potential Energy
Epot(MMFF94)=-5.77435 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: 0.0265398  Sterimol/B1: 2.87776  Sterimol/B2: 2.8883  Sterimol/B3: 3.23937
  Sterimol/B4: 4.4699  Sterimol/L: 17.2351 
 
 Surface and Volume Properties
  Accessible surface: 504.749  Positive charged surface: 369.114  Negative charged surface: 135.635  Volume: 238.625
  Hydrophobic surface: 254.649  Hydrophilic surface: 250.1
 
 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.