MMsINC Database Search


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MMsINC code: MMs03418741

Type: Neutral
Formula: C₁₂H₁₄N₄O₂

SMILES:

O(C)c1cc(Nc2nc(ncc2)N)ccc1OC

InChI:

InChI=1/C12H14N4O2/c1-17-9-4-3-8(7-10(9)18-2)15-11-5-6-14-12(13)16-11/h3-7H,1-2H3,(H3,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.94 kcal/mol

Physical Properties
Molecular Weight: 246.27 g/mol	logS: -2.6427	SlogP: 1.8196	Reactive groups: 0

Topological Properties
Globularity: 0.0511299	Sterimol/B1: 1.969	Sterimol/B2: 2.51282	Sterimol/B3: 3.31653
Sterimol/B4: 7.50063	Sterimol/L: 13.1946

Surface and Volume Properties
Accessible surface: 472.869	Positive charged surface: 376.926	Negative charged surface: 95.9432	Volume: 230.5
Hydrophobic surface: 333.043	Hydrophilic surface: 139.826

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.