MMsINC Database Search


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MMsINC code: MMs02182954

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

o1c2c(nc1Nc1ccc(N)cc1)cccc2

InChI:

InChI=1/C13H11N3O/c14-9-5-7-10(8-6-9)15-13-16-11-3-1-2-4-12(11)17-13/h1-8H,14H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6551 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -3.95783	SlogP: 3.1536	Reactive groups: 0

Topological Properties
Globularity: 0.0156802	Sterimol/B1: 2.47594	Sterimol/B2: 2.76009	Sterimol/B3: 3.73748
Sterimol/B4: 4.22784	Sterimol/L: 14.853

Surface and Volume Properties
Accessible surface: 444.225	Positive charged surface: 270.205	Negative charged surface: 174.02	Volume: 216.625
Hydrophobic surface: 315.189	Hydrophilic surface: 129.036

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.