MMsINC Database Search


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MMsINC code: MMs02648931

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(N\N=C\c1[nH]ccc1)c1cc(ccc1)C

InChI:

InChI=1/C13H13N3O/c1-10-4-2-5-11(8-10)13(17)16-15-9-12-6-3-7-14-12/h2-9,14H,1H3,(H,16,17)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9278 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.60821	SlogP: 2.08702	Reactive groups: 0

Topological Properties
Globularity: 0.00285015	Sterimol/B1: 2.10364	Sterimol/B2: 2.40516	Sterimol/B3: 2.51225
Sterimol/B4: 5.74642	Sterimol/L: 16.7459

Surface and Volume Properties
Accessible surface: 479.01	Positive charged surface: 268.365	Negative charged surface: 210.645	Volume: 227.5
Hydrophobic surface: 344.132	Hydrophilic surface: 134.878

Pharmacophoric Properties
Hydrogen bond donors: 2	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.