MMsINC Database Search


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MMsINC code: MMs02679071

Type: Neutral
Formula: C₁₇H₁₃N₅O₂

SMILES:

O=C(Nc1ncccc1)c1ccc(NC(=O)c2nccnc2)cc1

InChI:

InChI=1/C17H13N5O2/c23-16(22-15-3-1-2-8-20-15)12-4-6-13(7-5-12)21-17(24)14-11-18-9-10-19-14/h1-11H,(H,21,24)(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.451 kcal/mol

Physical Properties
Molecular Weight: 319.324 g/mol	logS: -2.01462	SlogP: 2.3762	Reactive groups: 0

Topological Properties
Globularity: 0.00533201	Sterimol/B1: 2.51949	Sterimol/B2: 2.72574	Sterimol/B3: 2.74511
Sterimol/B4: 4.91831	Sterimol/L: 20.4939

Surface and Volume Properties
Accessible surface: 564.148	Positive charged surface: 379.56	Negative charged surface: 184.588	Volume: 291.75
Hydrophobic surface: 437.837	Hydrophilic surface: 126.311

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.