MMsINC Database Search


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MMsINC code: MMs01837980

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

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

InChI:

InChI=1/C13H13N3O2/c1-18-7-6-16-8-14-11-9-4-2-3-5-10(9)15-12(11)13(16)17/h2-5,8,15H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9875 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -2.5672	SlogP: 1.9299	Reactive groups: 0

Topological Properties
Globularity: 0.0812252	Sterimol/B1: 2.43104	Sterimol/B2: 2.54321	Sterimol/B3: 4.75069
Sterimol/B4: 5.87784	Sterimol/L: 14.2884

Surface and Volume Properties
Accessible surface: 462.77	Positive charged surface: 328.625	Negative charged surface: 128.661	Volume: 229.5
Hydrophobic surface: 366.169	Hydrophilic surface: 96.601

Pharmacophoric Properties
Hydrogen bond donors: 1	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.