MMsINC Database Search


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MMsINC code: MMs02657068

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O(C)c1cc(ccc1O)-c1nc2c(n1C)ccnc2

InChI:

InChI=1/C14H13N3O2/c1-17-11-5-6-15-8-10(11)16-14(17)9-3-4-12(18)13(7-9)19-2/h3-8,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7631 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -2.81454	SlogP: 2.7087	Reactive groups: 0

Topological Properties
Globularity: 0.0322531	Sterimol/B1: 2.29132	Sterimol/B2: 2.37943	Sterimol/B3: 3.32486
Sterimol/B4: 6.84591	Sterimol/L: 14.1827

Surface and Volume Properties
Accessible surface: 470.446	Positive charged surface: 355.965	Negative charged surface: 114.481	Volume: 240.75
Hydrophobic surface: 376.2	Hydrophilic surface: 94.246

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.