MMsINC Database Search


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MMsINC code: MMs00095193

Type: Neutral
Formula: C₁₉H₁₉N₅O₂

SMILES:

O(CC)c1ccccc1-c1n[nH]c(c1)C(=O)N\N=C(/C)\c1ccncc1

InChI:

InChI=1/C19H19N5O2/c1-3-26-18-7-5-4-6-15(18)16-12-17(23-22-16)19(25)24-21-13(2)14-8-10-20-11-9-14/h4-12H,3H2,1-2H3,(H,22,23)(H,24,25)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.319 kcal/mol

Physical Properties
Molecular Weight: 349.394 g/mol	logS: -3.9479	SlogP: 3.0244	Reactive groups: 0

Topological Properties
Globularity: 0.00393265	Sterimol/B1: 2.17748	Sterimol/B2: 2.38063	Sterimol/B3: 2.51345
Sterimol/B4: 8.91914	Sterimol/L: 19.4599

Surface and Volume Properties
Accessible surface: 640.003	Positive charged surface: 412.283	Negative charged surface: 227.719	Volume: 334.875
Hydrophobic surface: 485.591	Hydrophilic surface: 154.412

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.