MMsINC Database Search


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MMsINC code: MMs01303892

Type: Neutral
Formula: C₁₈H₁₈ClN₅O₂

SMILES:

Clc1ccc(NC(=O)NNC(=O)c2cc3nc(n(c3cc2)CC)C)cc1

InChI:

InChI=1/C18H18ClN5O2/c1-3-24-11(2)20-15-10-12(4-9-16(15)24)17(25)22-23-18(26)21-14-7-5-13(19)6-8-14/h4-10H,3H2,1-2H3,(H,22,25)(H2,21,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5609 kcal/mol

Physical Properties
Molecular Weight: 371.828 g/mol	logS: -4.84808	SlogP: 3.75092	Reactive groups: 0

Topological Properties
Globularity: 0.0131069	Sterimol/B1: 2.09524	Sterimol/B2: 2.50076	Sterimol/B3: 3.40853
Sterimol/B4: 7.68778	Sterimol/L: 19.9986

Surface and Volume Properties
Accessible surface: 631.796	Positive charged surface: 329.858	Negative charged surface: 301.938	Volume: 333.75
Hydrophobic surface: 468.948	Hydrophilic surface: 162.848

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