MMsINC Database Search


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MMsINC code: MMs02182819

Type: Neutral
Formula: C₁₄H₁₂N₆O

SMILES:

O(C)c1cc2[nH]c(nc2cc1)Nc1[nH]c2c(n1)cncc2

InChI:

InChI=1/C14H12N6O/c1-21-8-2-3-9-11(6-8)18-13(16-9)20-14-17-10-4-5-15-7-12(10)19-14/h2-7H,1H3,(H3,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3585 kcal/mol

Physical Properties
Molecular Weight: 280.291 g/mol	logS: -3.84032	SlogP: 2.5864	Reactive groups: 0

Topological Properties
Globularity: 0.00305683	Sterimol/B1: 2.34726	Sterimol/B2: 2.4011	Sterimol/B3: 3.33441
Sterimol/B4: 5.37537	Sterimol/L: 17.2756

Surface and Volume Properties
Accessible surface: 510.389	Positive charged surface: 370.692	Negative charged surface: 139.698	Volume: 254.125
Hydrophobic surface: 356.85	Hydrophilic surface: 153.539

Pharmacophoric Properties
Hydrogen bond donors: 5	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.