MMsINC Database Search


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MMsINC code: MMs00271542

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

o1c2c(ncnc2NCCO)c2c1cccc2

InChI:

InChI=1/C12H11N3O2/c16-6-5-13-12-11-10(14-7-15-12)8-3-1-2-4-9(8)17-11/h1-4,7,16H,5-6H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6311 kcal/mol

Physical Properties
Molecular Weight: 229.239 g/mol	logS: -3.45373	SlogP: 1.7802	Reactive groups: 0

Topological Properties
Globularity: 0.0150258	Sterimol/B1: 2.60507	Sterimol/B2: 2.71277	Sterimol/B3: 4.2201
Sterimol/B4: 5.61822	Sterimol/L: 14.3524

Surface and Volume Properties
Accessible surface: 448.426	Positive charged surface: 316.653	Negative charged surface: 125.93	Volume: 211.625
Hydrophobic surface: 297.561	Hydrophilic surface: 150.865

Pharmacophoric Properties
Hydrogen bond donors: 2	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.