MMsINC Database Search


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MMsINC code: MMs03469783

Type: Neutral
Formula: C₁₅H₁₈ClN₅

SMILES:

Clc1ccc(NCC2Cc3c(nc(nc3N)N)CC2)cc1

InChI:

InChI=1/C15H18ClN5/c16-10-2-4-11(5-3-10)19-8-9-1-6-13-12(7-9)14(17)21-15(18)20-13/h2-5,9,19H,1,6-8H2,(H4,17,18,20,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3579 kcal/mol

Physical Properties
Molecular Weight: 303.797 g/mol	logS: -3.61751	SlogP: 2.51134	Reactive groups: 0

Topological Properties
Globularity: 0.036725	Sterimol/B1: 2.14739	Sterimol/B2: 3.5613	Sterimol/B3: 3.72267
Sterimol/B4: 5.80289	Sterimol/L: 18.1659

Surface and Volume Properties
Accessible surface: 547.911	Positive charged surface: 348.733	Negative charged surface: 199.178	Volume: 283.125
Hydrophobic surface: 358.561	Hydrophilic surface: 189.35

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.