MMsINC Database Search


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MMsINC code: MMs02310788

Type: Neutral
Formula: C₁₂H₁₀N₂O

SMILES:

O=C(Cc1cccnc1)c1cccnc1

InChI:

InChI=1/C12H10N2O/c15-12(11-4-2-6-14-9-11)7-10-3-1-5-13-8-10/h1-6,8-9H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8053 kcal/mol

Physical Properties
Molecular Weight: 198.225 g/mol	logS: -1.00288	SlogP: 1.90197	Reactive groups: 0

Topological Properties
Globularity: 0.0770969	Sterimol/B1: 2.60287	Sterimol/B2: 3.33643	Sterimol/B3: 3.86323
Sterimol/B4: 4.60263	Sterimol/L: 14.1286

Surface and Volume Properties
Accessible surface: 406.612	Positive charged surface: 282.462	Negative charged surface: 124.151	Volume: 195.375
Hydrophobic surface: 346.953	Hydrophilic surface: 59.659

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.