MMsINC Database Search


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MMsINC code: MMs02819947

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₅

SMILES:

Clc1cc(ccc1Cl)-c1c(nc(nc1N)N)CCc1cc(N)ccc1

InChI:

InChI=1/C18H17Cl2N5/c19-13-6-5-11(9-14(13)20)16-15(24-18(23)25-17(16)22)7-4-10-2-1-3-12(21)8-10/h1-3,5-6,8-9H,4,7,21H2,(H4,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5229 kcal/mol

Physical Properties
Molecular Weight: 374.275 g/mol	logS: -6.27566	SlogP: 3.98214	Reactive groups: 0

Topological Properties
Globularity: 0.0840329	Sterimol/B1: 3.27043	Sterimol/B2: 3.45946	Sterimol/B3: 4.82475
Sterimol/B4: 9.83821	Sterimol/L: 14.1159

Surface and Volume Properties
Accessible surface: 596.836	Positive charged surface: 328.164	Negative charged surface: 268.122	Volume: 332
Hydrophobic surface: 375.015	Hydrophilic surface: 221.821

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.