MMsINC Database Search


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MMsINC code: MMs01740478

Type: Neutral
Formula: C₁₆H₁₁N₅O

SMILES:

O=C1N(\N=C\c2cccnc2)C=Nc2c1[nH]c1c2cccc1

InChI:

InChI=1/C16H11N5O/c22-16-15-14(12-5-1-2-6-13(12)20-15)18-10-21(16)19-9-11-4-3-7-17-8-11/h1-10,20H/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2069 kcal/mol

Physical Properties
Molecular Weight: 289.298 g/mol	logS: -3.17356	SlogP: 2.7126	Reactive groups: 0

Topological Properties
Globularity: 0.000383263	Sterimol/B1: 2.15322	Sterimol/B2: 2.20189	Sterimol/B3: 2.78966
Sterimol/B4: 5.41041	Sterimol/L: 18.1945

Surface and Volume Properties
Accessible surface: 521.665	Positive charged surface: 317.643	Negative charged surface: 198.178	Volume: 265.375
Hydrophobic surface: 370.464	Hydrophilic surface: 151.201

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.