MMsINC Database Search


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MMsINC code: MMs00127855

Type: Neutral
Formula: C₁₅H₁₄N₄O

SMILES:

O(C)c1ccccc1Nc1nc(N)c2c(n1)cccc2

InChI:

InChI=1/C15H14N4O/c1-20-13-9-5-4-8-12(13)18-15-17-11-7-3-2-6-10(11)14(16)19-15/h2-9H,1H3,(H3,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3393 kcal/mol

Physical Properties
Molecular Weight: 266.304 g/mol	logS: -4.439	SlogP: 2.9642	Reactive groups: 0

Topological Properties
Globularity: 0.0331358	Sterimol/B1: 2.35986	Sterimol/B2: 2.54211	Sterimol/B3: 3.71739
Sterimol/B4: 6.79374	Sterimol/L: 14.6799

Surface and Volume Properties
Accessible surface: 488.456	Positive charged surface: 328.338	Negative charged surface: 154.983	Volume: 254.125
Hydrophobic surface: 365.9	Hydrophilic surface: 122.556

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.