MMsINC Database Search


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MMsINC code: MMs00472876

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(C)C)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H19N5O2/c1-12(2)17(25-11-21-14-8-4-3-7-13(14)19(25)27)18(26)24-20-22-15-9-5-6-10-16(15)23-20/h3-12,17H,1-2H3,(H2,22,23,24,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9247 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -5.73036	SlogP: 3.3418	Reactive groups: 0

Topological Properties
Globularity: 0.0733287	Sterimol/B1: 2.35736	Sterimol/B2: 3.34339	Sterimol/B3: 4.36674
Sterimol/B4: 8.4638	Sterimol/L: 17.6214

Surface and Volume Properties
Accessible surface: 606.1	Positive charged surface: 350.493	Negative charged surface: 255.608	Volume: 338.25
Hydrophobic surface: 440.405	Hydrophilic surface: 165.695

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.