MMsINC Database Search


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MMsINC code: MMs00854129

Type: Neutral
Formula: C₁₃H₁₁N₅O₂

SMILES:

O1c2cc(ccc2OC1)CNc1ncnc2[nH]cnc12

InChI:

InChI=1/C13H11N5O2/c1-2-9-10(20-7-19-9)3-8(1)4-14-12-11-13(16-5-15-11)18-6-17-12/h1-3,5-6H,4,7H2,(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2305 kcal/mol

Physical Properties
Molecular Weight: 269.264 g/mol	logS: -3.30266	SlogP: 1.9601	Reactive groups: 0

Topological Properties
Globularity: 0.0708345	Sterimol/B1: 2.67992	Sterimol/B2: 3.89298	Sterimol/B3: 4.83759
Sterimol/B4: 5.49824	Sterimol/L: 15.2707

Surface and Volume Properties
Accessible surface: 485.599	Positive charged surface: 366.354	Negative charged surface: 119.246	Volume: 236.625
Hydrophobic surface: 293.605	Hydrophilic surface: 191.994

Pharmacophoric Properties
Hydrogen bond donors: 4	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.