MMsINC Database Search


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MMsINC code: MMs02277631

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

Oc1cc2c3c([nH]c2cc1)c(cc(N)c3C)C

InChI:

InChI=1/C14H14N2O/c1-7-5-11(15)8(2)13-10-6-9(17)3-4-12(10)16-14(7)13/h3-6,16-17H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9922 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.20133	SlogP: 3.22574	Reactive groups: 0

Topological Properties
Globularity: 0.0160002	Sterimol/B1: 2.15938	Sterimol/B2: 2.41134	Sterimol/B3: 2.50585
Sterimol/B4: 7.51311	Sterimol/L: 11.9801

Surface and Volume Properties
Accessible surface: 436.843	Positive charged surface: 260.273	Negative charged surface: 164.099	Volume: 224.375
Hydrophobic surface: 318.115	Hydrophilic surface: 118.728

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.