MMsINC Database Search


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MMsINC code: MMs00367306

Type: Neutral
Formula: C₁₇H₁₈ClN₅O₃

SMILES:

Clc1cccc(NC(=O)CCn2c3c(nc2)N(C)C(=O)N(C)C3=O)c1C

InChI:

InChI=1/C17H18ClN5O3/c1-10-11(18)5-4-6-12(10)20-13(24)7-8-23-9-19-15-14(23)16(25)22(3)17(26)21(15)2/h4-6,9H,7-8H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3691 kcal/mol

Physical Properties
Molecular Weight: 375.816 g/mol	logS: -3.46144	SlogP: 2.78192	Reactive groups: 0

Topological Properties
Globularity: 0.0599527	Sterimol/B1: 2.50539	Sterimol/B2: 3.19653	Sterimol/B3: 5.29625
Sterimol/B4: 6.87473	Sterimol/L: 17.8806

Surface and Volume Properties
Accessible surface: 613.268	Positive charged surface: 404.933	Negative charged surface: 208.334	Volume: 331
Hydrophobic surface: 491.498	Hydrophilic surface: 121.77

Pharmacophoric Properties
Hydrogen bond donors: 1	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.