MMsINC Database Search


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MMsINC code: MMs02197600

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

O(C)c1ccc(cc1)-c1[nH]c2cccnc2n1

InChI:

InChI=1/C13H11N3O/c1-17-10-6-4-9(5-7-10)12-15-11-3-2-8-14-13(11)16-12/h2-8H,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7898 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -4.51954	SlogP: 2.6335	Reactive groups: 0

Topological Properties
Globularity: 0.00386612	Sterimol/B1: 2.37433	Sterimol/B2: 2.37479	Sterimol/B3: 3.25436
Sterimol/B4: 4.74831	Sterimol/L: 15.7348

Surface and Volume Properties
Accessible surface: 447.051	Positive charged surface: 297.345	Negative charged surface: 149.706	Volume: 215.5
Hydrophobic surface: 377.177	Hydrophilic surface: 69.874

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.