MMsINC Database Search


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MMsINC code: MMs02818069

Type: Neutral
Formula: C₁₆H₁₇Cl₂N₅

SMILES:

ClCCN(CCCl)c1ncnc2n(cnc12)-c1ccc(cc1)C

InChI:

InChI=1/C16H17Cl2N5/c1-12-2-4-13(5-3-12)23-11-21-14-15(19-10-20-16(14)23)22(8-6-17)9-7-18/h2-5,10-11H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.967 kcal/mol

Physical Properties
Molecular Weight: 350.253 g/mol	logS: -5.43296	SlogP: 3.40792	Reactive groups: 1

Topological Properties
Globularity: 0.0554989	Sterimol/B1: 3.41494	Sterimol/B2: 3.64749	Sterimol/B3: 4.63372
Sterimol/B4: 5.81794	Sterimol/L: 16.87

Surface and Volume Properties
Accessible surface: 597.644	Positive charged surface: 341.014	Negative charged surface: 256.63	Volume: 316.875
Hydrophobic surface: 389.629	Hydrophilic surface: 208.015

Pharmacophoric Properties
Hydrogen bond donors: 0	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.