MMsINC Database Search


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MMsINC code: MMs00749374

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

Oc1c(\C=N\N=C\c2ccccc2O)c(cnc1C)CO

InChI:

InChI=1/C15H15N3O3/c1-10-15(21)13(12(9-19)6-16-10)8-18-17-7-11-4-2-3-5-14(11)20/h2-8,19-21H,9H2,1H3/b17-7+,18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0484 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -1.59527	SlogP: 2.01292	Reactive groups: 0

Topological Properties
Globularity: 0.00774412	Sterimol/B1: 2.09569	Sterimol/B2: 2.52169	Sterimol/B3: 2.54438
Sterimol/B4: 8.5852	Sterimol/L: 15.747

Surface and Volume Properties
Accessible surface: 534.607	Positive charged surface: 380.128	Negative charged surface: 154.479	Volume: 269.625
Hydrophobic surface: 364.031	Hydrophilic surface: 170.576

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.