MMsINC Database Search


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MMsINC code: MMs00965743

Type: Neutral
Formula: C₂₃H₁₇ClN₄O

SMILES:

Clc1ccc(N2C(c3c([nH]nc3-c3ccc(cc3)C)C2=O)c2cccnc2)cc1

InChI:

InChI=1/C23H17ClN4O/c1-14-4-6-15(7-5-14)20-19-21(27-26-20)23(29)28(18-10-8-17(24)9-11-18)22(19)16-3-2-12-25-13-16/h2-13,22H,1H3,(H,26,27)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.514 kcal/mol

Physical Properties
Molecular Weight: 400.869 g/mol	logS: -6.07339	SlogP: 5.27882	Reactive groups: 0

Topological Properties
Globularity: 0.0821051	Sterimol/B1: 2.72702	Sterimol/B2: 4.1424	Sterimol/B3: 5.13158
Sterimol/B4: 6.93009	Sterimol/L: 17.507

Surface and Volume Properties
Accessible surface: 620.419	Positive charged surface: 327.788	Negative charged surface: 292.631	Volume: 367.625
Hydrophobic surface: 501.313	Hydrophilic surface: 119.106

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.