MMsINC Database Search


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MMsINC code: MMs02108753

Type: Neutral
Formula: C₁₉H₂₀ClN₅O₂

SMILES:

Clc1ccc(cc1)-c1nn(c2ncnc(N(C(=O)C)C(=O)C)c12)C(C)(C)C

InChI:

InChI=1/C19H20ClN5O2/c1-11(26)24(12(2)27)17-15-16(13-6-8-14(20)9-7-13)23-25(19(3,4)5)18(15)22-10-21-17/h6-10H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.502 kcal/mol

Physical Properties
Molecular Weight: 385.855 g/mol	logS: -6.14946	SlogP: 4.1126	Reactive groups: 0

Topological Properties
Globularity: 0.15161	Sterimol/B1: 2.67796	Sterimol/B2: 4.64597	Sterimol/B3: 5.72228
Sterimol/B4: 6.707	Sterimol/L: 14.0376

Surface and Volume Properties
Accessible surface: 588.675	Positive charged surface: 331.318	Negative charged surface: 256.256	Volume: 352.875
Hydrophobic surface: 437.445	Hydrophilic surface: 151.23

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.