MMsINC Database Search


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MMsINC code: MMs01744406

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1268 kcal/mol

Physical Properties
Molecular Weight: 229.239 g/mol	logS: -2.22202	SlogP: 1.2758	Reactive groups: 0

Topological Properties
Globularity: 0.0460236	Sterimol/B1: 2.88302	Sterimol/B2: 2.99722	Sterimol/B3: 3.23211
Sterimol/B4: 5.04802	Sterimol/L: 13.9286

Surface and Volume Properties
Accessible surface: 432.827	Positive charged surface: 280.423	Negative charged surface: 146.561	Volume: 209.875
Hydrophobic surface: 289.342	Hydrophilic surface: 143.485

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.