MMsINC Database Search


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MMsINC code: MMs02613566

Type: Neutral
Formula: C₁₉H₁₉N₅

SMILES:

n1c(cc(nc1-c1cccnc1)N1CCCCC1)-c1ncccc1

InChI:

InChI=1/C19H19N5/c1-4-11-24(12-5-1)18-13-17(16-8-2-3-10-21-16)22-19(23-18)15-7-6-9-20-14-15/h2-3,6-10,13-14H,1,4-5,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0105 kcal/mol

Physical Properties
Molecular Weight: 317.396 g/mol	logS: -3.81392	SlogP: 3.5909	Reactive groups: 0

Topological Properties
Globularity: 0.0295756	Sterimol/B1: 3.04966	Sterimol/B2: 3.21264	Sterimol/B3: 4.17509
Sterimol/B4: 10.4318	Sterimol/L: 14.8425

Surface and Volume Properties
Accessible surface: 573.169	Positive charged surface: 412.413	Negative charged surface: 155.22	Volume: 315.75
Hydrophobic surface: 506.705	Hydrophilic surface: 66.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.