MMsINC Database Search


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MMsINC code: MMs02164955

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(NCc1ccncc1)c1ccccc1N

InChI:

InChI=1/C13H13N3O/c14-12-4-2-1-3-11(12)13(17)16-9-10-5-7-15-8-6-10/h1-8H,9,14H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7354 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -1.76165	SlogP: 1.8602	Reactive groups: 0

Topological Properties
Globularity: 0.0723889	Sterimol/B1: 2.55667	Sterimol/B2: 3.64591	Sterimol/B3: 3.66687
Sterimol/B4: 6.07688	Sterimol/L: 13.868

Surface and Volume Properties
Accessible surface: 459.307	Positive charged surface: 307.804	Negative charged surface: 151.503	Volume: 222.75
Hydrophobic surface: 354.34	Hydrophilic surface: 104.967

Pharmacophoric Properties
Hydrogen bond donors: 2	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.