MMsINC Database Search


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MMsINC code: MMs03006523

Type: Neutral
Formula: C₁₉H₁₉N₅

SMILES:

n1ccccc1N1CCN(\N=C\c2cc3c(nccc3)cc2)CC1

InChI:

InChI=1/C19H19N5/c1-2-8-21-19(5-1)23-10-12-24(13-11-23)22-15-16-6-7-18-17(14-16)4-3-9-20-18/h1-9,14-15H,10-13H2/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.557 kcal/mol

Physical Properties
Molecular Weight: 317.396 g/mol	logS: -2.77088	SlogP: 2.7859	Reactive groups: 0

Topological Properties
Globularity: 0.0370473	Sterimol/B1: 2.49012	Sterimol/B2: 4.18962	Sterimol/B3: 4.63976
Sterimol/B4: 4.76467	Sterimol/L: 19.3165

Surface and Volume Properties
Accessible surface: 595.025	Positive charged surface: 425.613	Negative charged surface: 164.233	Volume: 315.625
Hydrophobic surface: 529.704	Hydrophilic surface: 65.321

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.