MMsINC Database Search


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MMsINC code: MMs02190430

Type: Neutral
Formula: C₁₂H₁₂N₄O

SMILES:

O=C(Nc1nc(cc(n1)C)C)c1cccnc1

InChI:

InChI=1/C12H12N4O/c1-8-6-9(2)15-12(14-8)16-11(17)10-4-3-5-13-7-10/h3-7H,1-2H3,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.675 kcal/mol

Physical Properties
Molecular Weight: 228.255 g/mol	logS: -2.22811	SlogP: 1.74074	Reactive groups: 0

Topological Properties
Globularity: 0.00845527	Sterimol/B1: 2.08148	Sterimol/B2: 2.51217	Sterimol/B3: 2.51459
Sterimol/B4: 7.24714	Sterimol/L: 14.4508

Surface and Volume Properties
Accessible surface: 458.963	Positive charged surface: 311.693	Negative charged surface: 147.27	Volume: 219.5
Hydrophobic surface: 373.177	Hydrophilic surface: 85.786

Pharmacophoric Properties
Hydrogen bond donors: 1	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.