MMsINC Database Search


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MMsINC code: MMs00070733

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

OC1(N(N=C(C1)C)C(=O)c1ccccc1O)c1cccnc1

InChI:

InChI=1/C16H15N3O3/c1-11-9-16(22,12-5-4-8-17-10-12)19(18-11)15(21)13-6-2-3-7-14(13)20/h2-8,10,20,22H,9H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.022 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -2.00241	SlogP: 2.1658	Reactive groups: 0

Topological Properties
Globularity: 0.166369	Sterimol/B1: 2.14576	Sterimol/B2: 3.98291	Sterimol/B3: 4.49735
Sterimol/B4: 8.50904	Sterimol/L: 13.3828

Surface and Volume Properties
Accessible surface: 512.931	Positive charged surface: 330.786	Negative charged surface: 182.145	Volume: 273.625
Hydrophobic surface: 400.948	Hydrophilic surface: 111.983

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.