MMsINC Database Search


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MMsINC code: MMs01749408

Type: Neutral
Formula: C₁₆H₁₄ClN₅O

SMILES:

Clc1ccccc1\C=N\NC(=O)c1[nH]nc(c1)-c1n(ccc1)C

InChI:

InChI=1/C16H14ClN5O/c1-22-8-4-7-15(22)13-9-14(20-19-13)16(23)21-18-10-11-5-2-3-6-12(11)17/h2-10H,1H3,(H,19,20)(H,21,23)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8685 kcal/mol

Physical Properties
Molecular Weight: 327.775 g/mol	logS: -3.56261	SlogP: 3.1917	Reactive groups: 0

Topological Properties
Globularity: 0.00183354	Sterimol/B1: 2.10427	Sterimol/B2: 2.21672	Sterimol/B3: 2.48594
Sterimol/B4: 6.03078	Sterimol/L: 19.4572

Surface and Volume Properties
Accessible surface: 571.695	Positive charged surface: 317.924	Negative charged surface: 253.771	Volume: 296.375
Hydrophobic surface: 418.654	Hydrophilic surface: 153.041

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.