MMsINC Database Search


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MMsINC code: MMs02874859

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O(N=C=O)Cc1ccc(cc1)-c1ccccc1NC

InChI:

InChI=1/C15H14N2O2/c1-16-15-5-3-2-4-14(15)13-8-6-12(7-9-13)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)=84.0994 kcal/mol

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

Topological Properties
Globularity: 0.0535764	Sterimol/B1: 2.46195	Sterimol/B2: 3.21091	Sterimol/B3: 3.60609
Sterimol/B4: 7.55404	Sterimol/L: 16.2369

Surface and Volume Properties
Accessible surface: 510.857	Positive charged surface: 320.576	Negative charged surface: 185.619	Volume: 252.125
Hydrophobic surface: 377.107	Hydrophilic surface: 133.75

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.