MMsINC Database Search


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MMsINC code: MMs02409981

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

OC1c2cc(N)ccc2-c2c1cccc2N

InChI:

InChI=1/C13H12N2O/c14-7-4-5-8-10(6-7)13(16)9-2-1-3-11(15)12(8)9/h1-6,13,16H,14-15H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7727 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -3.14644	SlogP: 2.0086	Reactive groups: 0

Topological Properties
Globularity: 0.0155678	Sterimol/B1: 2.472	Sterimol/B2: 2.84304	Sterimol/B3: 4.23033
Sterimol/B4: 5.04851	Sterimol/L: 12.7696

Surface and Volume Properties
Accessible surface: 408.709	Positive charged surface: 248.403	Negative charged surface: 148.886	Volume: 204.75
Hydrophobic surface: 257.695	Hydrophilic surface: 151.014

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.