MMsINC Database Search


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MMsINC code: MMs02094493

Type: Neutral
Formula: C₁₅H₁₆ClN₅

SMILES:

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

InChI:

InChI=1/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.168 kcal/mol

Physical Properties
Molecular Weight: 301.781 g/mol	logS: -5.37221	SlogP: 3.7954	Reactive groups: 0

Topological Properties
Globularity: 0.0848502	Sterimol/B1: 2.33665	Sterimol/B2: 3.85594	Sterimol/B3: 4.88349
Sterimol/B4: 6.21457	Sterimol/L: 14.6378

Surface and Volume Properties
Accessible surface: 521.915	Positive charged surface: 312.111	Negative charged surface: 204.878	Volume: 282.125
Hydrophobic surface: 357.233	Hydrophilic surface: 164.682

Pharmacophoric Properties
Hydrogen bond donors: 1	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.