MMsINC Database Search


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MMsINC code: MMs00616859

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O(CC)c1ccc(Nc2ncnc3n(ncc23)-c2ccccc2)cc1

InChI:

InChI=1/C19H17N5O/c1-2-25-16-10-8-14(9-11-16)23-18-17-12-22-24(19(17)21-13-20-18)15-6-4-3-5-7-15/h3-13H,2H2,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.619 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -5.362	SlogP: 3.9578	Reactive groups: 0

Topological Properties
Globularity: 0.0221047	Sterimol/B1: 2.6455	Sterimol/B2: 2.76915	Sterimol/B3: 3.20959
Sterimol/B4: 6.09992	Sterimol/L: 19.8697

Surface and Volume Properties
Accessible surface: 601.143	Positive charged surface: 392.083	Negative charged surface: 203.396	Volume: 321.875
Hydrophobic surface: 495.667	Hydrophilic surface: 105.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.