MMsINC Database Search


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MMsINC code: MMs02291528

Type: Neutral
Formula: C₁₂H₁₀N₄O

SMILES:

O(c1ccc(cc1)C)c1ncnc2nc[nH]c12

InChI:

InChI=1/C12H10N4O/c1-8-2-4-9(5-3-8)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)=32.2467 kcal/mol

Physical Properties
Molecular Weight: 226.239 g/mol	logS: -4.03983	SlogP: 2.45362	Reactive groups: 0

Topological Properties
Globularity: 0.0717901	Sterimol/B1: 3.26357	Sterimol/B2: 3.35877	Sterimol/B3: 3.61554
Sterimol/B4: 4.44721	Sterimol/L: 14.2263

Surface and Volume Properties
Accessible surface: 438.763	Positive charged surface: 297.952	Negative charged surface: 140.811	Volume: 210.25
Hydrophobic surface: 321.376	Hydrophilic surface: 117.387

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.