MMsINC Database Search


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MMsINC code: MMs02814412

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O(C)c1ccc(-n2cc(c3c2nc(cc3C)C)C#N)cc1

InChI:

InChI=1/C17H15N3O/c1-11-8-12(2)19-17-16(11)13(9-18)10-20(17)14-4-6-15(21-3)7-5-14/h4-8,10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3069 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -5.03275	SlogP: 3.52262	Reactive groups: 0

Topological Properties
Globularity: 0.0428637	Sterimol/B1: 2.71918	Sterimol/B2: 3.46604	Sterimol/B3: 5.40559
Sterimol/B4: 5.99814	Sterimol/L: 15.5319

Surface and Volume Properties
Accessible surface: 527.021	Positive charged surface: 327.626	Negative charged surface: 193.856	Volume: 276.5
Hydrophobic surface: 430.057	Hydrophilic surface: 96.964

Pharmacophoric Properties
Hydrogen bond donors: 0	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.