MMsINC Database Search


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MMsINC code: MMs00135831

Type: Tautomer
Formula: C₁₉H₂₁N₅

SMILES:

n1c2c(n(C)c1CNc1nc3c(n1C(C)C)cccc3)cccc2

InChI:

InChI=1/C19H21N5/c1-13(2)24-17-11-7-5-9-15(17)22-19(24)20-12-18-21-14-8-4-6-10-16(14)23(18)3/h4-11,13H,12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1801 kcal/mol

Physical Properties
Molecular Weight: 319.412 g/mol	logS: -4.66464	SlogP: 4.8371	Reactive groups: 0

Topological Properties
Globularity: 0.0961508	Sterimol/B1: 2.51952	Sterimol/B2: 3.53138	Sterimol/B3: 4.76261
Sterimol/B4: 7.30795	Sterimol/L: 17.4239

Surface and Volume Properties
Accessible surface: 593.804	Positive charged surface: 373.247	Negative charged surface: 220.557	Volume: 325.875
Hydrophobic surface: 499.524	Hydrophilic surface: 94.28

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00135830
ASINEX-ZINC00463155