MMsINC Database Search


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MMsINC code: MMs03577717

Type: Neutral
Formula: C₁₄H₁₄ClN₃O

SMILES:

Clc1cc(NC(=O)NN(C)c2ccccc2)ccc1

InChI:

InChI=1/C14H14ClN3O/c1-18(13-8-3-2-4-9-13)17-14(19)16-12-7-5-6-11(15)10-12/h2-10H,1H3,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6009 kcal/mol

Physical Properties
Molecular Weight: 275.739 g/mol	logS: -3.75921	SlogP: 3.5129	Reactive groups: 0

Topological Properties
Globularity: 0.13665	Sterimol/B1: 2.14306	Sterimol/B2: 2.49788	Sterimol/B3: 5.26074
Sterimol/B4: 7.31795	Sterimol/L: 14.0751

Surface and Volume Properties
Accessible surface: 505.419	Positive charged surface: 263.186	Negative charged surface: 242.233	Volume: 256.75
Hydrophobic surface: 452.275	Hydrophilic surface: 53.144

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.