MMsINC Database Search


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MMsINC code: MMs02520104

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O=C(N1CCc2c1cccc2)c1cccnc1

InChI:

InChI=1/C14H12N2O/c17-14(12-5-3-8-15-10-12)16-9-7-11-4-1-2-6-13(11)16/h1-6,8,10H,7,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.36 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -2.17461	SlogP: 2.28447	Reactive groups: 0

Topological Properties
Globularity: 0.0120427	Sterimol/B1: 2.34015	Sterimol/B2: 2.52104	Sterimol/B3: 3.59653
Sterimol/B4: 4.68305	Sterimol/L: 14.1475

Surface and Volume Properties
Accessible surface: 427.861	Positive charged surface: 270.795	Negative charged surface: 157.066	Volume: 219.125
Hydrophobic surface: 381.824	Hydrophilic surface: 46.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.