MMsINC Database Search


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MMsINC code: MMs02197659

Type: Neutral
Formula: C₁₅H₁₁N₇O₂

SMILES:

O=C(Nc1ncccn1)c1ccc(nc1)C(=O)Nc1ncccn1

InChI:

InChI=1/C15H11N7O2/c23-12(21-14-16-5-1-6-17-14)10-3-4-11(20-9-10)13(24)22-15-18-7-2-8-19-15/h1-9H,(H,16,17,21,23)(H,18,19,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1773 kcal/mol

Physical Properties
Molecular Weight: 321.3 g/mol	logS: -3.22884	SlogP: 1.1662	Reactive groups: 0

Topological Properties
Globularity: 1.56788e-07	Sterimol/B1: 2.09863	Sterimol/B2: 2.10141	Sterimol/B3: 3.63902
Sterimol/B4: 4.94563	Sterimol/L: 20.244

Surface and Volume Properties
Accessible surface: 553.745	Positive charged surface: 397.902	Negative charged surface: 155.843	Volume: 281.125
Hydrophobic surface: 383.595	Hydrophilic surface: 170.15

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.