MMsINC Database Search


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MMsINC code: MMs00080275

Type: Neutral
Formula: C₁₄H₁₃N₇O

SMILES:

O=C(N\N=C\c1ccncc1)c1nc2n(n1)C(=CC(=N2)C)C

InChI:

InChI=1/C14H13N7O/c1-9-7-10(2)21-14(17-9)18-12(20-21)13(22)19-16-8-11-3-5-15-6-4-11/h3-8H,1-2H3,(H,19,22)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.515 kcal/mol

Physical Properties
Molecular Weight: 295.306 g/mol	logS: -2.39665	SlogP: 1.4038	Reactive groups: 0

Topological Properties
Globularity: 0.00361971	Sterimol/B1: 2.36106	Sterimol/B2: 2.37653	Sterimol/B3: 2.51222
Sterimol/B4: 6.83701	Sterimol/L: 18.0666

Surface and Volume Properties
Accessible surface: 554.585	Positive charged surface: 360.209	Negative charged surface: 194.376	Volume: 273.25
Hydrophobic surface: 377.123	Hydrophilic surface: 177.462

Pharmacophoric Properties
Hydrogen bond donors: 1	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.