MMsINC Database Search


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MMsINC code: MMs00019575

Type: Neutral
Formula: C₁₀H₁₁N₃

SMILES:

n1n(C)c(N)cc1-c1ccccc1

InChI:

InChI=1/C10H11N3/c1-13-10(11)7-9(12-13)8-5-3-2-4-6-8/h2-7H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4895 kcal/mol

Physical Properties
Molecular Weight: 173.219 g/mol	logS: -2.14225	SlogP: 2.0285	Reactive groups: 0

Topological Properties
Globularity: 0.007196	Sterimol/B1: 2.10011	Sterimol/B2: 2.42238	Sterimol/B3: 2.51327
Sterimol/B4: 5.30946	Sterimol/L: 12.4297

Surface and Volume Properties
Accessible surface: 385.515	Positive charged surface: 246.066	Negative charged surface: 139.45	Volume: 178.625
Hydrophobic surface: 306.337	Hydrophilic surface: 79.178

Pharmacophoric Properties
Hydrogen bond donors: 1	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.