MMsINC Database Search


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MMsINC code: MMs02294594

Type: Neutral
Formula: C₁₂H₁₀N₄O

SMILES:

O(c1ccccc1C)c1ncnc2nc[nH]c12

InChI:

InChI=1/C12H10N4O/c1-8-4-2-3-5-9(8)17-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(H,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7868 kcal/mol

Physical Properties
Molecular Weight: 226.239 g/mol	logS: -3.72638	SlogP: 2.45362	Reactive groups: 0

Topological Properties
Globularity: 0.172628	Sterimol/B1: 2.34104	Sterimol/B2: 3.80035	Sterimol/B3: 4.11913
Sterimol/B4: 5.88188	Sterimol/L: 13.2091

Surface and Volume Properties
Accessible surface: 425.793	Positive charged surface: 285.991	Negative charged surface: 139.802	Volume: 211.25
Hydrophobic surface: 313.1	Hydrophilic surface: 112.693

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.