MMsINC Database Search


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MMsINC code: MMs01897455

Type: Neutral
Formula: C₂₀H₁₉N₇O₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2nc(n(c12)C)N\N=C\c1ncccc1)C

InChI:

InChI=1/C20H19N7O2/c1-25-16-17(23-19(25)24-22-12-15-10-6-7-11-21-15)26(2)20(29)27(18(16)28)13-14-8-4-3-5-9-14/h3-12H,13H2,1-2H3,(H,23,24)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8871 kcal/mol

Physical Properties
Molecular Weight: 389.419 g/mol	logS: -3.57478	SlogP: 3.0989	Reactive groups: 0

Topological Properties
Globularity: 0.0537176	Sterimol/B1: 1.969	Sterimol/B2: 2.90593	Sterimol/B3: 5.31962
Sterimol/B4: 8.25406	Sterimol/L: 19.4215

Surface and Volume Properties
Accessible surface: 665.93	Positive charged surface: 469.347	Negative charged surface: 196.583	Volume: 363.25
Hydrophobic surface: 518.505	Hydrophilic surface: 147.425

Pharmacophoric Properties
Hydrogen bond donors: 1	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.