MMsINC Database Search


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MMsINC code: MMs02818396

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

O(C)c1cc(ccc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C13H11N3O/c1-17-11-5-2-4-10(8-11)12-9-16-7-3-6-14-13(16)15-12/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1172 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -3.50866	SlogP: 2.7453	Reactive groups: 0

Topological Properties
Globularity: 0.00425825	Sterimol/B1: 2.35819	Sterimol/B2: 2.39135	Sterimol/B3: 2.56011
Sterimol/B4: 5.57317	Sterimol/L: 15.0482

Surface and Volume Properties
Accessible surface: 443.291	Positive charged surface: 284.428	Negative charged surface: 158.864	Volume: 220.625
Hydrophobic surface: 343.373	Hydrophilic surface: 99.918

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.