MMsINC Database Search


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MMsINC code: MMs00107725

Type: Neutral
Formula: C₁₇H₁₈ClN₃O

SMILES:

Clc1ccc(NC2N(N(CC2)c2ccccc2)C(=O)C)cc1

InChI:

InChI=1/C17H18ClN3O/c1-13(22)21-17(19-15-9-7-14(18)8-10-15)11-12-20(21)16-5-3-2-4-6-16/h2-10,17,19H,11-12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8686 kcal/mol

Physical Properties
Molecular Weight: 315.804 g/mol	logS: -3.81764	SlogP: 3.7518	Reactive groups: 0

Topological Properties
Globularity: 0.150977	Sterimol/B1: 2.48632	Sterimol/B2: 3.2564	Sterimol/B3: 6.01877
Sterimol/B4: 6.07695	Sterimol/L: 16.1927

Surface and Volume Properties
Accessible surface: 539.323	Positive charged surface: 294.691	Negative charged surface: 244.632	Volume: 301
Hydrophobic surface: 495.215	Hydrophilic surface: 44.108

Pharmacophoric Properties
Hydrogen bond donors: 1	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.