MMsINC Database Search


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MMsINC code: MMs03328803

Type: Neutral
Formula: C₁₈H₁₀N₆O₂

SMILES:

O=C1c2c(cccc2)C(=O)C1=C(c1[nH]c2c(n1)cccc2)c1[nH]nnn1

InChI:

InChI=1/C18H10N6O2/c25-15-9-5-1-2-6-10(9)16(26)13(15)14(18-21-23-24-22-18)17-19-11-7-3-4-8-12(11)20-17/h1-8H,(H,19,20)(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.637 kcal/mol

Physical Properties
Molecular Weight: 342.318 g/mol	logS: -4.23826	SlogP: 1.77439	Reactive groups: 1

Topological Properties
Globularity: 0.03859	Sterimol/B1: 3.2537	Sterimol/B2: 3.59038	Sterimol/B3: 3.59136
Sterimol/B4: 7.86626	Sterimol/L: 15.9803

Surface and Volume Properties
Accessible surface: 542.114	Positive charged surface: 268.352	Negative charged surface: 240.094	Volume: 295.625
Hydrophobic surface: 392.208	Hydrophilic surface: 149.906

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	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.