MMsINC Database Search


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MMsINC code: MMs00503988

Type: Neutral
Formula: C₁₄H₁₂N₄O₂

SMILES:

Oc1ccc(cc1)C(=O)NNc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H12N4O2/c19-10-7-5-9(6-8-10)13(20)17-18-14-15-11-3-1-2-4-12(11)16-14/h1-8,19H,(H,17,20)(H2,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7834 kcal/mol

Physical Properties
Molecular Weight: 268.276 g/mol	logS: -3.71165	SlogP: 2.0254	Reactive groups: 0

Topological Properties
Globularity: 0.00110925	Sterimol/B1: 2.11419	Sterimol/B2: 2.22695	Sterimol/B3: 3.73108
Sterimol/B4: 4.84401	Sterimol/L: 16.9241

Surface and Volume Properties
Accessible surface: 505.261	Positive charged surface: 284.117	Negative charged surface: 221.145	Volume: 244.25
Hydrophobic surface: 327.387	Hydrophilic surface: 177.874

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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.