MMsINC Database Search


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MMsINC code: MMs03203547

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O(C)c1cc(OC)ccc1-c1[nH]c2cccnc2n1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7771 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -4.56992	SlogP: 2.6421	Reactive groups: 0

Topological Properties
Globularity: 0.00758863	Sterimol/B1: 2.37588	Sterimol/B2: 2.37611	Sterimol/B3: 2.6662
Sterimol/B4: 7.19519	Sterimol/L: 15.7542

Surface and Volume Properties
Accessible surface: 484.643	Positive charged surface: 360.64	Negative charged surface: 124.003	Volume: 241.125
Hydrophobic surface: 417.333	Hydrophilic surface: 67.31

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.