MMsINC Database Search


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MMsINC code: MMs03415541

Type: Neutral
Formula: C₁₉H₁₉N₅

SMILES:

n1ccccc1/C(=N/N=C/c1c2c(cccc2)c(N(C)C)cc1)/N

InChI:

InChI=1/C19H19N5/c1-24(2)18-11-10-14(15-7-3-4-8-16(15)18)13-22-23-19(20)17-9-5-6-12-21-17/h3-13H,1-2H3,(H2,20,23)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.16 kcal/mol

Physical Properties
Molecular Weight: 317.396 g/mol	logS: -4.43898	SlogP: 3.0402	Reactive groups: 0

Topological Properties
Globularity: 0.0199019	Sterimol/B1: 2.36291	Sterimol/B2: 3.85572	Sterimol/B3: 4.78778
Sterimol/B4: 6.19959	Sterimol/L: 18.4464

Surface and Volume Properties
Accessible surface: 592.27	Positive charged surface: 413.555	Negative charged surface: 168.666	Volume: 318.125
Hydrophobic surface: 497.629	Hydrophilic surface: 94.641

Pharmacophoric Properties
Hydrogen bond donors: 1	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.