MMsINC Database Search


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MMsINC code: MMs02791566

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(NN)c1cc(ccc1)-c1cc(N)ccc1

InChI:

InChI=1/C13H13N3O/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(17)16-15/h1-8H,14-15H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3172 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -3.76419	SlogP: 1.5393	Reactive groups: 0

Topological Properties
Globularity: 0.00134059	Sterimol/B1: 2.11934	Sterimol/B2: 2.14503	Sterimol/B3: 2.55683
Sterimol/B4: 6.99313	Sterimol/L: 15.1429

Surface and Volume Properties
Accessible surface: 447.346	Positive charged surface: 247.745	Negative charged surface: 188.529	Volume: 220.75
Hydrophobic surface: 259.481	Hydrophilic surface: 187.865

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.