MMsINC Database Search


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MMsINC code: MMs00066879

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

Oc1c2ncccc2c(cc1)Cn1ccnc1

InChI:

InChI=1/C13H11N3O/c17-12-4-3-10(8-16-7-6-14-9-16)11-2-1-5-15-13(11)12/h1-7,9,17H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6653 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -1.8776	SlogP: 2.4516	Reactive groups: 0

Topological Properties
Globularity: 0.147871	Sterimol/B1: 2.55785	Sterimol/B2: 3.30627	Sterimol/B3: 3.6274
Sterimol/B4: 7.49275	Sterimol/L: 11.3314

Surface and Volume Properties
Accessible surface: 420.361	Positive charged surface: 291.198	Negative charged surface: 125.011	Volume: 214.5
Hydrophobic surface: 304.239	Hydrophilic surface: 116.122

Pharmacophoric Properties
Hydrogen bond donors: 1	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.