MMsINC Database Search


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MMsINC code: MMs00562824

Type: Neutral
Formula: C₁₇H₁₈ClN₅O₃

SMILES:

Clc1nc2N(C)C(=O)N(C)C(=O)c2n1CC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C17H18ClN5O3/c1-9-6-5-7-11(10(9)2)19-12(24)8-23-13-14(20-16(23)18)21(3)17(26)22(4)15(13)25/h5-7H,8H2,1-4H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1556 kcal/mol

Physical Properties
Molecular Weight: 375.816 g/mol	logS: -4.65518	SlogP: 2.70024	Reactive groups: 0

Topological Properties
Globularity: 0.0953067	Sterimol/B1: 3.3559	Sterimol/B2: 4.28536	Sterimol/B3: 4.80456
Sterimol/B4: 6.56359	Sterimol/L: 16.8621

Surface and Volume Properties
Accessible surface: 602.425	Positive charged surface: 376.686	Negative charged surface: 225.739	Volume: 329.875
Hydrophobic surface: 484.132	Hydrophilic surface: 118.293

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.