MMsINC Database Search


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MMsINC code: MMs00281090

Type: Neutral
Formula: C₁₂H₁₁N₃O

SMILES:

O=C(NCC=C)c1cc2nccnc2cc1

InChI:

InChI=1/C12H11N3O/c1-2-5-15-12(16)9-3-4-10-11(8-9)14-7-6-13-10/h2-4,6-8H,1,5H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8894 kcal/mol

Physical Properties
Molecular Weight: 213.24 g/mol	logS: -1.32644	SlogP: 1.5456	Reactive groups: 0

Topological Properties
Globularity: 0.0156374	Sterimol/B1: 2.25052	Sterimol/B2: 3.21579	Sterimol/B3: 3.76883
Sterimol/B4: 4.30395	Sterimol/L: 15.2737

Surface and Volume Properties
Accessible surface: 435.464	Positive charged surface: 280.554	Negative charged surface: 154.91	Volume: 207.875
Hydrophobic surface: 286.83	Hydrophilic surface: 148.634

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.