MMsINC Database Search


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MMsINC code: MMs01677020

Type: Neutral
Formula: C₂₀H₁₇N₅O₂

SMILES:

O(C)c1ccccc1Nc1ncccc1C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H17N5O2/c1-27-17-11-5-4-10-16(17)22-18-13(7-6-12-21-18)19(26)25-20-23-14-8-2-3-9-15(14)24-20/h2-12H,1H3,(H,21,22)(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8135 kcal/mol

Physical Properties
Molecular Weight: 359.389 g/mol	logS: -5.10013	SlogP: 3.9624	Reactive groups: 0

Topological Properties
Globularity: 0.00899935	Sterimol/B1: 1.99954	Sterimol/B2: 2.28013	Sterimol/B3: 3.36044
Sterimol/B4: 10.7598	Sterimol/L: 17.8748

Surface and Volume Properties
Accessible surface: 622.556	Positive charged surface: 403.727	Negative charged surface: 218.829	Volume: 333.375
Hydrophobic surface: 516.368	Hydrophilic surface: 106.188

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.