MMsINC Database Search


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MMsINC code: MMs02226914

Type: Neutral
Formula: C₁₇H₁₈ClN₅

SMILES:

Clc1ccc(N(Cc2cc3c(nc(nc3N)N)cc2)CC)cc1

InChI:

InChI=1/C17H18ClN5/c1-2-23(13-6-4-12(18)5-7-13)10-11-3-8-15-14(9-11)16(19)22-17(20)21-15/h3-9H,2,10H2,1H3,(H4,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1611 kcal/mol

Physical Properties
Molecular Weight: 327.819 g/mol	logS: -5.24599	SlogP: 3.7405	Reactive groups: 0

Topological Properties
Globularity: 0.0895108	Sterimol/B1: 2.39931	Sterimol/B2: 3.61027	Sterimol/B3: 3.89817
Sterimol/B4: 8.61736	Sterimol/L: 15.7258

Surface and Volume Properties
Accessible surface: 566.232	Positive charged surface: 330.347	Negative charged surface: 230.507	Volume: 306.625
Hydrophobic surface: 344.644	Hydrophilic surface: 221.588

Pharmacophoric Properties
Hydrogen bond donors: 2	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.