MMsINC Database Search


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MMsINC code: MMs02212919

Type: Neutral
Formula: C₁₂H₁₀N₄

SMILES:

[nH]1cc(c2c1ncnc2N)-c1ccccc1

InChI:

InChI=1/C12H10N4/c13-11-10-9(8-4-2-1-3-5-8)6-14-12(10)16-7-15-11/h1-7H,(H3,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3042 kcal/mol

Physical Properties
Molecular Weight: 210.24 g/mol	logS: -4.27322	SlogP: 2.2071	Reactive groups: 0

Topological Properties
Globularity: 0.0642935	Sterimol/B1: 2.81868	Sterimol/B2: 2.93604	Sterimol/B3: 4.03896
Sterimol/B4: 4.86747	Sterimol/L: 12.745

Surface and Volume Properties
Accessible surface: 402.342	Positive charged surface: 255.138	Negative charged surface: 142.583	Volume: 201.375
Hydrophobic surface: 236.955	Hydrophilic surface: 165.387

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.