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PUBCHEM-ZINC00489927

 MMsINC code: MMs02692263
Type: Neutral
Formula: C10H15N5O2
SMILES:   OC(Cn1c2ncnc(N(C)C)c2nc1)CO
InChI:   InChI=1/C10H15N5O2/c1-14(2)9-8-10(12-5-11-9)15(6-13-8)3-7(17)4-16/h5-7,16-17H,3-4H2,1-2H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.263 g/mol  logS: -1.19954  SlogP: -0.4881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447949  Sterimol/B1: 2.36651  Sterimol/B2: 3.68544  Sterimol/B3: 3.92361
  Sterimol/B4: 5.12319  Sterimol/L: 14.6757 
 
 Surface and Volume Properties
  Accessible surface: 449.386  Positive charged surface: 393.302  Negative charged surface: 56.0839  Volume: 221
  Hydrophobic surface: 297.024  Hydrophilic surface: 152.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.