MMsINC Database Search


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MMsINC code: MMs02229295

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C1NC(c2c(C1)cccc2)c1ccc(N)cc1

InChI:

InChI=1/C15H14N2O/c16-12-7-5-10(6-8-12)15-13-4-2-1-3-11(13)9-14(18)17-15/h1-8,15H,9,16H2,(H,17,18)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2087 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.20366	SlogP: 2.12597	Reactive groups: 0

Topological Properties
Globularity: 0.201718	Sterimol/B1: 2.21604	Sterimol/B2: 3.29105	Sterimol/B3: 4.87413
Sterimol/B4: 7.00303	Sterimol/L: 12.166

Surface and Volume Properties
Accessible surface: 446.373	Positive charged surface: 266.366	Negative charged surface: 180.008	Volume: 235.375
Hydrophobic surface: 313.58	Hydrophilic surface: 132.793

Pharmacophoric Properties
Hydrogen bond donors: 2	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.