MMsINC Database Search


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MMsINC code: MMs03288108

Type: Neutral
Formula: C₁₄H₁₇ClN₆

SMILES:

Clc1ccc(cc1)-c1c(nc(nc1N)N)/C(=N/N(C)C)/C

InChI:

InChI=1/C14H17ClN6/c1-8(20-21(2)3)12-11(13(16)19-14(17)18-12)9-4-6-10(15)7-5-9/h4-7H,1-3H3,(H4,16,17,18,19)/b20-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4389 kcal/mol

Physical Properties
Molecular Weight: 304.785 g/mol	logS: -4.136	SlogP: 2.247	Reactive groups: 0

Topological Properties
Globularity: 0.41454	Sterimol/B1: 2.00144	Sterimol/B2: 4.29892	Sterimol/B3: 5.85418
Sterimol/B4: 6.85814	Sterimol/L: 13.9194

Surface and Volume Properties
Accessible surface: 507.117	Positive charged surface: 334.584	Negative charged surface: 172.251	Volume: 285.625
Hydrophobic surface: 341.219	Hydrophilic surface: 165.898

Pharmacophoric Properties
Hydrogen bond donors: 2	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.