MMsINC Database Search


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MMsINC code: MMs02643227

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

Oc1ccccc1-c1[nH]c2cc(N)ccc2n1

InChI:

InChI=1/C13H11N3O/c14-8-5-6-10-11(7-8)16-13(15-10)9-3-1-2-4-12(9)17/h1-7,17H,14H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6105 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -3.84917	SlogP: 2.5177	Reactive groups: 0

Topological Properties
Globularity: 0.00189772	Sterimol/B1: 2.12234	Sterimol/B2: 2.18351	Sterimol/B3: 2.45547
Sterimol/B4: 5.69143	Sterimol/L: 14.7019

Surface and Volume Properties
Accessible surface: 438.678	Positive charged surface: 268.131	Negative charged surface: 170.547	Volume: 212.5
Hydrophobic surface: 305.528	Hydrophilic surface: 133.15

Pharmacophoric Properties
Hydrogen bond donors: 4	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.