MMsINC Database Search


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MMsINC code: MMs03086417

Type: Neutral
Formula: C₁₆H₁₈ClN₅

SMILES:

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

InChI:

InChI=1/C16H18ClN5/c1-16(2,3)8-22-15-12(14(18)19-9-20-15)13(21-22)10-4-6-11(17)7-5-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7951 kcal/mol

Physical Properties
Molecular Weight: 315.808 g/mol	logS: -5.3231	SlogP: 4.0414	Reactive groups: 0

Topological Properties
Globularity: 0.0689733	Sterimol/B1: 2.8012	Sterimol/B2: 2.90278	Sterimol/B3: 4.05343
Sterimol/B4: 7.95339	Sterimol/L: 15.309

Surface and Volume Properties
Accessible surface: 526.597	Positive charged surface: 319.094	Negative charged surface: 202.933	Volume: 297.25
Hydrophobic surface: 366.519	Hydrophilic surface: 160.078

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.