MMsINC Database Search


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MMsINC code: MMs03540662

Type: Neutral
Formula: C₁₃H₁₀N₂

SMILES:

Nc1c2c3c(C=CC2=N)cccc3cc1

InChI:

InChI=1/C13H10N2/c14-10-6-4-8-2-1-3-9-5-7-11(15)13(10)12(8)9/h1-7,14H,15H2/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4757 kcal/mol

Physical Properties
Molecular Weight: 194.237 g/mol	logS: -4.11753	SlogP: 2.81667	Reactive groups: 0

Topological Properties
Globularity: 0.00158403	Sterimol/B1: 2.10654	Sterimol/B2: 2.11297	Sterimol/B3: 4.7836
Sterimol/B4: 5.10447	Sterimol/L: 10.8022

Surface and Volume Properties
Accessible surface: 377.117	Positive charged surface: 219.929	Negative charged surface: 146.117	Volume: 192.125
Hydrophobic surface: 283.967	Hydrophilic surface: 93.15

Pharmacophoric Properties
Hydrogen bond donors: 2	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.