MMsINC Database Search


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MMsINC code: MMs02875658

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O(N=C=O)Cc1ccc(cc1)-c1cc(NC)ccc1

InChI:

InChI=1/C15H14N2O2/c1-16-15-4-2-3-14(9-15)13-7-5-12(6-8-13)10-19-17-11-18/h2-9,16H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6817 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.61485	SlogP: 3.4291	Reactive groups: 1

Topological Properties
Globularity: 0.0322744	Sterimol/B1: 2.44839	Sterimol/B2: 3.1222	Sterimol/B3: 4.01696
Sterimol/B4: 5.74241	Sterimol/L: 17.2302

Surface and Volume Properties
Accessible surface: 513.304	Positive charged surface: 309.212	Negative charged surface: 193.021	Volume: 253.125
Hydrophobic surface: 363.151	Hydrophilic surface: 150.153

Pharmacophoric Properties
Hydrogen bond donors: 1	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.