MMsINC Database Search


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MMsINC code: MMs02905192

Type: Neutral
Formula: C₁₄H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)C(NOc1nc(cc(n1)C)C)=C

InChI:

InChI=1/C14H14ClN3O/c1-9-8-10(2)17-14(16-9)19-18-11(3)12-4-6-13(15)7-5-12/h4-8,18H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.656 kcal/mol

Physical Properties
Molecular Weight: 275.739 g/mol	logS: -4.3279	SlogP: 3.30114	Reactive groups: 1

Topological Properties
Globularity: 0.136854	Sterimol/B1: 2.23043	Sterimol/B2: 4.16477	Sterimol/B3: 5.04614
Sterimol/B4: 7.24539	Sterimol/L: 15.3064

Surface and Volume Properties
Accessible surface: 533.903	Positive charged surface: 270.962	Negative charged surface: 262.941	Volume: 260.5
Hydrophobic surface: 455.693	Hydrophilic surface: 78.21

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.