MMsINC Database Search


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MMsINC code: MMs03107891

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

O1c2cc(ccc2OC1)-c1cncnc1NCc1cccnc1

InChI:

InChI=1/C17H14N4O2/c1-2-12(7-18-5-1)8-20-17-14(9-19-10-21-17)13-3-4-15-16(6-13)23-11-22-15/h1-7,9-10H,8,11H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6181 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -3.2867	SlogP: 3.1458	Reactive groups: 0

Topological Properties
Globularity: 0.112121	Sterimol/B1: 2.81506	Sterimol/B2: 3.09639	Sterimol/B3: 4.68501
Sterimol/B4: 8.9493	Sterimol/L: 13.3052

Surface and Volume Properties
Accessible surface: 536.961	Positive charged surface: 392.494	Negative charged surface: 140.481	Volume: 285.5
Hydrophobic surface: 395.351	Hydrophilic surface: 141.61

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.