MMsINC Database Search


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MMsINC code: MMs00783018

Type: Neutral
Formula: C₁₂H₁₂N₄O

SMILES:

O=C(Nc1nc(cc(n1)C)C)c1ccncc1

InChI:

InChI=1/C12H12N4O/c1-8-7-9(2)15-12(14-8)16-11(17)10-3-5-13-6-4-10/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)=24.9232 kcal/mol

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

Topological Properties
Globularity: 0.00883237	Sterimol/B1: 2.09957	Sterimol/B2: 2.51215	Sterimol/B3: 2.51425
Sterimol/B4: 7.26196	Sterimol/L: 13.7916

Surface and Volume Properties
Accessible surface: 454.581	Positive charged surface: 312.023	Negative charged surface: 142.559	Volume: 222.75
Hydrophobic surface: 370.466	Hydrophilic surface: 84.115

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.