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MMsINC code: MMs02033135

Type: Neutral
Formula: C₂₀H₁₉N₇O

SMILES:

O=C(NCCc1n2N=C(NCc3ncccc3)C=Cc2nn1)c1ccccc1

InChI:

InChI=1/C20H19N7O/c28-20(15-6-2-1-3-7-15)22-13-11-19-25-24-18-10-9-17(26-27(18)19)23-14-16-8-4-5-12-21-16/h1-10,12H,11,13-14H2,(H,22,28)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2657 kcal/mol

Physical Properties
Molecular Weight: 373.42 g/mol	logS: -3.18669	SlogP: 1.89017	Reactive groups: 0

Topological Properties
Globularity: 0.0664204	Sterimol/B1: 3.48816	Sterimol/B2: 3.73148	Sterimol/B3: 4.25146
Sterimol/B4: 9.37201	Sterimol/L: 17.1302

Surface and Volume Properties
Accessible surface: 679.34	Positive charged surface: 407.012	Negative charged surface: 272.328	Volume: 353.625
Hydrophobic surface: 541.867	Hydrophilic surface: 137.473

Pharmacophoric Properties
Hydrogen bond donors: 2	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.