MMsINC Database Search


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MMsINC code: MMs01821654

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

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

InChI:

InChI=1/C13H13N3O2/c17-7-3-6-16-8-14-11-9-4-1-2-5-10(9)15-12(11)13(16)18/h1-2,4-5,8,15,17H,3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2448 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -2.42379	SlogP: 1.6659	Reactive groups: 0

Topological Properties
Globularity: 0.0333328	Sterimol/B1: 2.94854	Sterimol/B2: 2.97847	Sterimol/B3: 3.27447
Sterimol/B4: 4.82562	Sterimol/L: 15.8103

Surface and Volume Properties
Accessible surface: 465.087	Positive charged surface: 300.256	Negative charged surface: 158.987	Volume: 227.625
Hydrophobic surface: 311.812	Hydrophilic surface: 153.275

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.