MMsINC Database Search


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MMsINC code: MMs01896270

Type: Neutral
Formula: C₂₀H₁₉N₇O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1)N\N=C\c1ncccc1)C

InChI:

InChI=1/C20H19N7O2/c1-25-17-16(18(28)26(2)20(25)29)27(13-14-8-4-3-5-9-14)19(23-17)24-22-12-15-10-6-7-11-21-15/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)=51.1713 kcal/mol

Physical Properties
Molecular Weight: 389.419 g/mol	logS: -3.57478	SlogP: 2.6806	Reactive groups: 0

Topological Properties
Globularity: 0.0597895	Sterimol/B1: 2.41772	Sterimol/B2: 2.97533	Sterimol/B3: 4.53104
Sterimol/B4: 10.6655	Sterimol/L: 17.1546

Surface and Volume Properties
Accessible surface: 660.097	Positive charged surface: 456.359	Negative charged surface: 203.738	Volume: 362.75
Hydrophobic surface: 513.202	Hydrophilic surface: 146.895

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.