MMsINC Database Search


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MMsINC code: MMs01753889

Type: Neutral
Formula: C₁₈H₁₉N₅

SMILES:

n1c(cc(nc1NCc1ccccc1)NNc1ccccc1)C

InChI:

InChI=1/C18H19N5/c1-14-12-17(23-22-16-10-6-3-7-11-16)21-18(20-14)19-13-15-8-4-2-5-9-15/h2-12,22H,13H2,1H3,(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0858 kcal/mol

Physical Properties
Molecular Weight: 305.385 g/mol	logS: -4.21453	SlogP: 4.10252	Reactive groups: 0

Topological Properties
Globularity: 0.0405881	Sterimol/B1: 1.969	Sterimol/B2: 3.61759	Sterimol/B3: 3.61843
Sterimol/B4: 10.9972	Sterimol/L: 17.2006

Surface and Volume Properties
Accessible surface: 602.523	Positive charged surface: 364.323	Negative charged surface: 238.201	Volume: 311
Hydrophobic surface: 522.878	Hydrophilic surface: 79.645

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.