MMsINC Database Search


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MMsINC code: MMs00403017

Type: Neutral
Formula: C₁₇H₁₃ClN₄O

SMILES:

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

InChI:

InChI=1/C17H13ClN4O/c1-22-16(11-3-2-8-19-9-11)13-14(20-21-15(13)17(22)23)10-4-6-12(18)7-5-10/h2-9,16H,1H3,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1829 kcal/mol

Physical Properties
Molecular Weight: 324.771 g/mol	logS: -3.77561	SlogP: 3.3956	Reactive groups: 0

Topological Properties
Globularity: 0.181364	Sterimol/B1: 2.72403	Sterimol/B2: 4.90879	Sterimol/B3: 5.55189
Sterimol/B4: 5.58486	Sterimol/L: 14.2503

Surface and Volume Properties
Accessible surface: 519.967	Positive charged surface: 299.707	Negative charged surface: 220.26	Volume: 292.5
Hydrophobic surface: 393.855	Hydrophilic surface: 126.112

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.