MMsINC Database Search


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MMsINC code: MMs02243289

Type: Neutral
Formula: C₁₇H₁₆ClN₃O

SMILES:

Clc1cc2c(N=C(N(C)C)C(O)N=C2c2ccccc2)cc1

InChI:

InChI=1/C17H16ClN3O/c1-21(2)16-17(22)20-15(11-6-4-3-5-7-11)13-10-12(18)8-9-14(13)19-16/h3-10,17,22H,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.931 kcal/mol

Physical Properties
Molecular Weight: 313.788 g/mol	logS: -4.30465	SlogP: 3.101	Reactive groups: 0

Topological Properties
Globularity: 0.123854	Sterimol/B1: 2.53824	Sterimol/B2: 4.96092	Sterimol/B3: 5.07261
Sterimol/B4: 6.38361	Sterimol/L: 13.7111

Surface and Volume Properties
Accessible surface: 536.292	Positive charged surface: 335.971	Negative charged surface: 200.321	Volume: 292.25
Hydrophobic surface: 485.926	Hydrophilic surface: 50.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.