MMsINC Database Search


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MMsINC code: MMs03290817

Type: Neutral
Formula: C₁₅H₁₃N₇O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)N=Nn1c2c(cccc2)cc1)C

InChI:

InChI=1/C15H13N7O2/c1-20-12-11(13(23)21(2)15(20)24)16-14(17-12)18-19-22-8-7-9-5-3-4-6-10(9)22/h3-8H,1-2H3,(H,16,17)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.03932 kcal/mol

Physical Properties
Molecular Weight: 323.316 g/mol	logS: -3.55517	SlogP: 2.5532	Reactive groups: 0

Topological Properties
Globularity: 0.00409255	Sterimol/B1: 2.08637	Sterimol/B2: 2.36768	Sterimol/B3: 2.51248
Sterimol/B4: 7.16159	Sterimol/L: 17.4753

Surface and Volume Properties
Accessible surface: 561.374	Positive charged surface: 350.943	Negative charged surface: 204.826	Volume: 285.375
Hydrophobic surface: 389.549	Hydrophilic surface: 171.825

Pharmacophoric Properties
Hydrogen bond donors: 2	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.