MMsINC Database Search


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MMsINC code: MMs02200185

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O(C)c1ccccc1\C=N\N=C(\Nc1ncccc1)/c1ncccc1

InChI:

InChI=1/C19H17N5O/c1-25-17-10-3-2-8-15(17)14-22-24-19(16-9-4-6-12-20-16)23-18-11-5-7-13-21-18/h2-14H,1H3,(H,21,23,24)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.688 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -3.45506	SlogP: 3.378	Reactive groups: 0

Topological Properties
Globularity: 0.0866092	Sterimol/B1: 2.17883	Sterimol/B2: 5.47721	Sterimol/B3: 5.87488
Sterimol/B4: 5.90761	Sterimol/L: 16.0483

Surface and Volume Properties
Accessible surface: 591.353	Positive charged surface: 412.51	Negative charged surface: 178.843	Volume: 322.75
Hydrophobic surface: 520.016	Hydrophilic surface: 71.337

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.