MMsINC Database Search


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MMsINC code: MMs02398510

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C(Nc1cc2c(-c3c(cccc3)C2N)cc1)C

InChI:

InChI=1/C15H14N2O/c1-9(18)17-10-6-7-12-11-4-2-3-5-13(11)15(16)14(12)8-10/h2-8,15H,16H2,1H3,(H,17,18)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2929 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.80803	SlogP: 2.769	Reactive groups: 0

Topological Properties
Globularity: 0.0244636	Sterimol/B1: 2.52188	Sterimol/B2: 3.2164	Sterimol/B3: 4.2511
Sterimol/B4: 4.58101	Sterimol/L: 15.2732

Surface and Volume Properties
Accessible surface: 458.066	Positive charged surface: 275.158	Negative charged surface: 173.805	Volume: 237.75
Hydrophobic surface: 353.612	Hydrophilic surface: 104.454

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