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NCID-ZINC05012687

 MMsINC code: MMs02428103
Type: Neutral
Formula: C10H14N6O3
SMILES:   OC1CC(n2nnc3c2N=C(NC3=O)N)CC1CO
InChI:   InChI=1/C10H14N6O3/c11-10-12-8-7(9(19)13-10)14-15-16(8)5-1-4(3-17)6(18)2-5/h4-6,17-18H,1-3H2,(H3,11,12,13,19)/t4-,5+,6-/m0/s1

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Potential Energy
Epot(MMFF94)=23.3943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.261 g/mol  logS: -0.67678  SlogP: -1.6325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941102  Sterimol/B1: 2.6792  Sterimol/B2: 4.18236  Sterimol/B3: 4.31904
  Sterimol/B4: 4.609  Sterimol/L: 14.2482 
 
 Surface and Volume Properties
  Accessible surface: 466.106  Positive charged surface: 317.026  Negative charged surface: 149.079  Volume: 224.75
  Hydrophobic surface: 171.255  Hydrophilic surface: 294.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.