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CHEMBLOCK-ZINC04576336

MMsINC code: MMs00558026

Type: Neutral
Formula: C10H15N5O3
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(O)CN)C
InChI:   InChI=1/C10H15N5O3/c1-13-8-7(9(17)14(2)10(13)18)15(5-12-8)4-6(16)3-11/h5-6,16H,3-4,11H2,1-2H3/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-3.53662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.262 g/mol  logS: -0.17715  SlogP: -0.8891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665925  Sterimol/B1: 2.64477  Sterimol/B2: 2.95919  Sterimol/B3: 3.62312
  Sterimol/B4: 6.65396  Sterimol/L: 13.4411 
 
 Surface and Volume Properties
  Accessible surface: 449.048  Positive charged surface: 372.558  Negative charged surface: 76.4894  Volume: 228.125
  Hydrophobic surface: 276.029  Hydrophilic surface: 173.019
 
 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


MMs00558027
CHEMBLOCK-ZINC04576336