MMsINC Database Search


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MMsINC code: MMs02139516

Type: Neutral
Formula: C₁₂H₁₃N₃O

SMILES:

O=C(n1nc(C)c(c1)-c1ccccc1)NC

InChI:

InChI=1/C12H13N3O/c1-9-11(10-6-4-3-5-7-10)8-15(14-9)12(16)13-2/h3-8H,1-2H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1192 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -2.68323	SlogP: 2.04602	Reactive groups: 0

Topological Properties
Globularity: 0.0430679	Sterimol/B1: 2.10508	Sterimol/B2: 2.15597	Sterimol/B3: 3.55817
Sterimol/B4: 6.51958	Sterimol/L: 14.7778

Surface and Volume Properties
Accessible surface: 440.626	Positive charged surface: 284.672	Negative charged surface: 155.954	Volume: 215
Hydrophobic surface: 353.307	Hydrophilic surface: 87.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.