MMsINC Database Search


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MMsINC code: MMs02816937

Type: Neutral
Formula: C₁₂H₁₀N₄

SMILES:

[nH]1c2c(ncnc2N)c(c1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6842 kcal/mol

Physical Properties
Molecular Weight: 210.24 g/mol	logS: -3.00496	SlogP: 2.2071	Reactive groups: 0

Topological Properties
Globularity: 0.0451993	Sterimol/B1: 2.76624	Sterimol/B2: 2.88862	Sterimol/B3: 4.44293
Sterimol/B4: 4.45901	Sterimol/L: 13.5478

Surface and Volume Properties
Accessible surface: 413.768	Positive charged surface: 261.858	Negative charged surface: 151.91	Volume: 198.75
Hydrophobic surface: 238.129	Hydrophilic surface: 175.639

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.