MMsINC Database Search


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MMsINC code: MMs00084557

Type: Neutral
Formula: C₁₅H₁₂N₄O

SMILES:

O=C(N\N=C\c1cccnc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H12N4O/c20-15(19-18-9-11-4-3-7-16-8-11)13-10-17-14-6-2-1-5-12(13)14/h1-10,17H,(H,19,20)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8208 kcal/mol

Physical Properties
Molecular Weight: 264.288 g/mol	logS: -2.56991	SlogP: 2.3268	Reactive groups: 0

Topological Properties
Globularity: 2.29286e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10367	Sterimol/B3: 2.52134
Sterimol/B4: 6.05755	Sterimol/L: 17.4918

Surface and Volume Properties
Accessible surface: 507.705	Positive charged surface: 307.087	Negative charged surface: 194.774	Volume: 253.75
Hydrophobic surface: 369.561	Hydrophilic surface: 138.144

Pharmacophoric Properties
Hydrogen bond donors: 2	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.