MMsINC Database Search


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MMsINC code: MMs03109526

Type: Neutral
Formula: C₁₇H₁₅N₅O₂

SMILES:

O1c2cc(ccc2OC1)-c1ncnc(NCc2ncc(nc2)C)c1

InChI:

InChI=1/C17H15N5O2/c1-11-6-19-13(7-18-11)8-20-17-5-14(21-9-22-17)12-2-3-15-16(4-12)24-10-23-15/h2-7,9H,8,10H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5913 kcal/mol

Physical Properties
Molecular Weight: 321.34 g/mol	logS: -2.46367	SlogP: 2.84922	Reactive groups: 0

Topological Properties
Globularity: 0.0213527	Sterimol/B1: 3.51993	Sterimol/B2: 3.6093	Sterimol/B3: 3.64439
Sterimol/B4: 6.80557	Sterimol/L: 19.4629

Surface and Volume Properties
Accessible surface: 569.788	Positive charged surface: 407.705	Negative charged surface: 157.135	Volume: 295.625
Hydrophobic surface: 394.585	Hydrophilic surface: 175.203

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.