MMsINC Database Search


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MMsINC code: MMs02792535

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(NN)c1ccc(cc1)-c1cc(N)ccc1

InChI:

InChI=1/C13H13N3O/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)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)=96.3407 kcal/mol

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

Topological Properties
Globularity: 0.00128881	Sterimol/B1: 2.10338	Sterimol/B2: 2.17489	Sterimol/B3: 2.52663
Sterimol/B4: 5.76226	Sterimol/L: 15.1428

Surface and Volume Properties
Accessible surface: 445.989	Positive charged surface: 246.628	Negative charged surface: 188.29	Volume: 221.625
Hydrophobic surface: 258.276	Hydrophilic surface: 187.713

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.