MMsINC Database Search


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MMsINC code: MMs01075237

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

O=C(N)c1ccccc1\N=C\c1cccnc1

InChI:

InChI=1/C13H11N3O/c14-13(17)11-5-1-2-6-12(11)16-9-10-4-3-7-15-8-10/h1-9H,(H2,14,17)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9459 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -2.3036	SlogP: 1.9311	Reactive groups: 0

Topological Properties
Globularity: 0.0349564	Sterimol/B1: 2.82571	Sterimol/B2: 2.98134	Sterimol/B3: 3.41566
Sterimol/B4: 6.37466	Sterimol/L: 13.7947

Surface and Volume Properties
Accessible surface: 444.913	Positive charged surface: 292.307	Negative charged surface: 152.606	Volume: 220
Hydrophobic surface: 324.108	Hydrophilic surface: 120.805

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.