MMsINC Database Search


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MMsINC code: MMs02200184

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O(C)c1ccc(cc1)\C=N\N=C(\Nc1ncccc1)/c1ncccc1

InChI:

InChI=1/C19H17N5O/c1-25-16-10-8-15(9-11-16)14-22-24-19(17-6-2-4-12-20-17)23-18-7-3-5-13-21-18/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)=126.248 kcal/mol

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

Topological Properties
Globularity: 0.00742784	Sterimol/B1: 2.38977	Sterimol/B2: 2.70899	Sterimol/B3: 4.8572
Sterimol/B4: 7.20779	Sterimol/L: 18.1227

Surface and Volume Properties
Accessible surface: 594.725	Positive charged surface: 409.678	Negative charged surface: 185.046	Volume: 324.5
Hydrophobic surface: 507.146	Hydrophilic surface: 87.579

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.