MMsINC Database Search


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MMsINC code: MMs00098258

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

o1c2c(nc1-c1cc(N)cc(N)c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9056 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -4.14231	SlogP: 2.6592	Reactive groups: 0

Topological Properties
Globularity: 3.24005e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10239	Sterimol/B3: 3.85967
Sterimol/B4: 5.26048	Sterimol/L: 13.7062

Surface and Volume Properties
Accessible surface: 445.176	Positive charged surface: 277.679	Negative charged surface: 167.497	Volume: 213.5
Hydrophobic surface: 284.151	Hydrophilic surface: 161.025

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.