MMsINC Database Search


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MMsINC code: MMs03045084

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₄

SMILES:

Clc1cc(-n2nc(c3CCCCNc23)-c2ccncc2)ccc1Cl

InChI:

InChI=1/C18H16Cl2N4/c19-15-5-4-13(11-16(15)20)24-18-14(3-1-2-8-22-18)17(23-24)12-6-9-21-10-7-12/h4-7,9-11,22H,1-3,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.316 kcal/mol

Physical Properties
Molecular Weight: 359.26 g/mol	logS: -4.83954	SlogP: 4.98927	Reactive groups: 0

Topological Properties
Globularity: 0.0762716	Sterimol/B1: 2.45984	Sterimol/B2: 3.40622	Sterimol/B3: 4.31343
Sterimol/B4: 8.08533	Sterimol/L: 15.9421

Surface and Volume Properties
Accessible surface: 570.598	Positive charged surface: 324.489	Negative charged surface: 246.109	Volume: 320.625
Hydrophobic surface: 521.14	Hydrophilic surface: 49.458

Pharmacophoric Properties
Hydrogen bond donors: 1	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.