MMsINC Database Search


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MMsINC code: MMs00823375

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

Oc1cc(ccc1\C=N\Nc1c2ncccc2ccc1)C

InChI:

InChI=1/C17H15N3O/c1-12-7-8-14(16(21)10-12)11-19-20-15-6-2-4-13-5-3-9-18-17(13)15/h2-11,20-21H,1H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2481 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.70742	SlogP: 3.69482	Reactive groups: 0

Topological Properties
Globularity: 0.00330648	Sterimol/B1: 2.18282	Sterimol/B2: 2.51497	Sterimol/B3: 4.3981
Sterimol/B4: 5.11688	Sterimol/L: 17.3724

Surface and Volume Properties
Accessible surface: 527.283	Positive charged surface: 334.172	Negative charged surface: 187.801	Volume: 275
Hydrophobic surface: 443.995	Hydrophilic surface: 83.288

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.