MMsINC Database Search


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MMsINC code: MMs03281079

Type: Neutral
Formula: C₁₅H₁₉ClN₆

SMILES:

Clc1ccc(cc1\N=C\N(C)C)-c1c(nc(nc1N)N)CC

InChI:

InChI=1/C15H19ClN6/c1-4-11-13(14(17)21-15(18)20-11)9-5-6-10(16)12(7-9)19-8-22(2)3/h5-8H,4H2,1-3H3,(H4,17,18,20,21)/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6781 kcal/mol

Physical Properties
Molecular Weight: 318.812 g/mol	logS: -4.40548	SlogP: 2.74517	Reactive groups: 0

Topological Properties
Globularity: 0.200427	Sterimol/B1: 2.29082	Sterimol/B2: 4.88364	Sterimol/B3: 5.19213
Sterimol/B4: 7.38321	Sterimol/L: 15.1209

Surface and Volume Properties
Accessible surface: 568.445	Positive charged surface: 411.39	Negative charged surface: 156.113	Volume: 304.375
Hydrophobic surface: 367.146	Hydrophilic surface: 201.299

Pharmacophoric Properties
Hydrogen bond donors: 2	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.