MMsINC Database Search


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MMsINC code: MMs02902093

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

Oc1ccc(cc1)-c1ccc(cc1)/C(=N\N)/N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1386 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -3.88212	SlogP: 1.6382	Reactive groups: 0

Topological Properties
Globularity: 0.00154491	Sterimol/B1: 2.12787	Sterimol/B2: 2.16084	Sterimol/B3: 2.48541
Sterimol/B4: 4.86746	Sterimol/L: 15.7217

Surface and Volume Properties
Accessible surface: 444.581	Positive charged surface: 245.897	Negative charged surface: 187.612	Volume: 220
Hydrophobic surface: 260.101	Hydrophilic surface: 184.48

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.