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NCID-ZINC02022816

 MMsINC code: MMs02377940
Type: Neutral
Formula: C10H15N5O2
SMILES:   O=C1NC(=NC=2N(C=C(NC1=2)CC(O)C)C)N
InChI:   InChI=1/C10H15N5O2/c1-5(16)3-6-4-15(2)8-7(12-6)9(17)14-10(11)13-8/h4-5,12,16H,3H2,1-2H3,(H3,11,13,14,17)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=27.9119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.263 g/mol  logS: -1.1925  SlogP: -1.2527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453873  Sterimol/B1: 3.06308  Sterimol/B2: 3.07624  Sterimol/B3: 4.24778
  Sterimol/B4: 5.62588  Sterimol/L: 13.9975 
 
 Surface and Volume Properties
  Accessible surface: 450.676  Positive charged surface: 345.147  Negative charged surface: 105.529  Volume: 217
  Hydrophobic surface: 210.342  Hydrophilic surface: 240.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.