MMsINC Database Search


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MMsINC code: MMs02094497

Type: Neutral
Formula: C₁₇H₁₈ClN₅O

SMILES:

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

InChI:

InChI=1/C17H18ClN5O/c1-10(24)21-15-13-14(11-5-7-12(18)8-6-11)22-23(17(2,3)4)16(13)20-9-19-15/h5-9H,1-4H3,(H,19,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.309 kcal/mol

Physical Properties
Molecular Weight: 343.818 g/mol	logS: -5.86078	SlogP: 4.1716	Reactive groups: 0

Topological Properties
Globularity: 0.071842	Sterimol/B1: 3.36738	Sterimol/B2: 3.46428	Sterimol/B3: 3.86665
Sterimol/B4: 8.27014	Sterimol/L: 13.8894

Surface and Volume Properties
Accessible surface: 562.155	Positive charged surface: 333.941	Negative charged surface: 224.3	Volume: 317.375
Hydrophobic surface: 417.268	Hydrophilic surface: 144.887

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.