MMsINC Database Search


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MMsINC code: MMs00403198

Type: Neutral
Formula: C₁₉H₁₇ClN₄O

SMILES:

Clc1ccc(cc1)-c1n[nH]c2c1C(N(CCC)C2=O)c1cccnc1

InChI:

InChI=1/C19H17ClN4O/c1-2-10-24-18(13-4-3-9-21-11-13)15-16(22-23-17(15)19(24)25)12-5-7-14(20)8-6-12/h3-9,11,18H,2,10H2,1H3,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.254 kcal/mol

Physical Properties
Molecular Weight: 352.825 g/mol	logS: -4.30459	SlogP: 4.1758	Reactive groups: 0

Topological Properties
Globularity: 0.0832152	Sterimol/B1: 2.93116	Sterimol/B2: 4.21593	Sterimol/B3: 4.97381
Sterimol/B4: 6.11453	Sterimol/L: 15.6886

Surface and Volume Properties
Accessible surface: 554.292	Positive charged surface: 317.333	Negative charged surface: 236.959	Volume: 321.125
Hydrophobic surface: 407.885	Hydrophilic surface: 146.407

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.