MMsINC Database Search


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MMsINC code: MMs02853091

Type: Neutral
Formula: C₁₂H₇NO

SMILES:

O=C1c2c(-c3c1ccnc3)cccc2

InChI:

InChI=1/C12H7NO/c14-12-9-4-2-1-3-8(9)11-7-13-6-5-10(11)12/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2191 kcal/mol

Physical Properties
Molecular Weight: 181.194 g/mol	logS: -2.98043	SlogP: 2.293	Reactive groups: 0

Topological Properties
Globularity: 1.07343e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09871	Sterimol/B3: 3.11351
Sterimol/B4: 5.68256	Sterimol/L: 11.9565

Surface and Volume Properties
Accessible surface: 365.393	Positive charged surface: 212.344	Negative charged surface: 141.524	Volume: 175.375
Hydrophobic surface: 303.081	Hydrophilic surface: 62.312

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.