MMsINC Database Search


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MMsINC code: MMs01397551

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O=C(NCC=C)\C=C\c1nc2c(nc1)cccc2

InChI:

InChI=1/C14H13N3O/c1-2-9-15-14(18)8-7-11-10-16-12-5-3-4-6-13(12)17-11/h2-8,10H,1,9H2,(H,15,18)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2649 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -1.98518	SlogP: 1.9452	Reactive groups: 0

Topological Properties
Globularity: 0.0100577	Sterimol/B1: 2.27295	Sterimol/B2: 3.17893	Sterimol/B3: 3.38119
Sterimol/B4: 5.90123	Sterimol/L: 16.894

Surface and Volume Properties
Accessible surface: 493.902	Positive charged surface: 294.756	Negative charged surface: 199.146	Volume: 239.875
Hydrophobic surface: 338.876	Hydrophilic surface: 155.026

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.