MMsINC Database Search


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MMsINC code: MMs02618636

Type: Neutral
Formula: C₁₃H₁₁N₃O₂

SMILES:

O1c2cc(ccc2OC1)C1Nc2cccnc2N1

InChI:

InChI=1/C13H11N3O2/c1-2-9-13(14-5-1)16-12(15-9)8-3-4-10-11(6-8)18-7-17-10/h1-6,12,15H,7H2,(H,14,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0905 kcal/mol

Physical Properties
Molecular Weight: 241.25 g/mol	logS: -1.78349	SlogP: 2.442	Reactive groups: 0

Topological Properties
Globularity: 0.0748387	Sterimol/B1: 2.097	Sterimol/B2: 3.57946	Sterimol/B3: 4.17003
Sterimol/B4: 4.82595	Sterimol/L: 14.0437

Surface and Volume Properties
Accessible surface: 438.91	Positive charged surface: 302.44	Negative charged surface: 136.47	Volume: 219.625
Hydrophobic surface: 316.772	Hydrophilic surface: 122.138

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.