MMsINC Database Search


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MMsINC code: MMs00849836

Type: Neutral
Formula: C₁₄H₁₂N₄O

SMILES:

Oc1ccc(Nc2nc(N)c3c(n2)cccc3)cc1

InChI:

InChI=1/C14H12N4O/c15-13-11-3-1-2-4-12(11)17-14(18-13)16-9-5-7-10(19)8-6-9/h1-8,19H,(H3,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1478 kcal/mol

Physical Properties
Molecular Weight: 252.277 g/mol	logS: -4.02667	SlogP: 2.6612	Reactive groups: 0

Topological Properties
Globularity: 0.0201663	Sterimol/B1: 2.63717	Sterimol/B2: 2.77944	Sterimol/B3: 3.99034
Sterimol/B4: 4.61312	Sterimol/L: 15.0055

Surface and Volume Properties
Accessible surface: 464.176	Positive charged surface: 281.335	Negative charged surface: 177.434	Volume: 236
Hydrophobic surface: 296.48	Hydrophilic surface: 167.696

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.