MMsINC Database Search


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MMsINC code: MMs03149565

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

O(C)c1cccc(\C=N\c2[nH]c3c(n2)cccc3)c1O

InChI:

InChI=1/C15H13N3O2/c1-20-13-8-4-5-10(14(13)19)9-16-15-17-11-6-2-3-7-12(11)18-15/h2-9,19H,1H3,(H,17,18)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3953 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -4.01949	SlogP: 3.0277	Reactive groups: 0

Topological Properties
Globularity: 0.00361204	Sterimol/B1: 2.36386	Sterimol/B2: 2.38489	Sterimol/B3: 2.537
Sterimol/B4: 5.995	Sterimol/L: 16.5946

Surface and Volume Properties
Accessible surface: 516.351	Positive charged surface: 347.799	Negative charged surface: 168.551	Volume: 255.375
Hydrophobic surface: 394.909	Hydrophilic surface: 121.442

Pharmacophoric Properties
Hydrogen bond donors: 3	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.