MMsINC Database Search


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MMsINC code: MMs02374792

Type: Neutral
Formula: C₁₂H₁₀N₄

SMILES:

[nH]1cc(c2c1cccc2)-c1nc(ncc1)N

InChI:

InChI=1/C12H10N4/c13-12-14-6-5-11(16-12)9-7-15-10-4-2-1-3-8(9)10/h1-7,15H,(H2,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.46969 kcal/mol

Physical Properties
Molecular Weight: 210.24 g/mol	logS: -3.29544	SlogP: 2.2071	Reactive groups: 0

Topological Properties
Globularity: 2.04094e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09858	Sterimol/B3: 2.56093
Sterimol/B4: 6.56298	Sterimol/L: 12.0913

Surface and Volume Properties
Accessible surface: 411.488	Positive charged surface: 250.47	Negative charged surface: 155.175	Volume: 205.625
Hydrophobic surface: 258.121	Hydrophilic surface: 153.367

Pharmacophoric Properties
Hydrogen bond donors: 2	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.