MMsINC Database Search


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MMsINC code: MMs01750448

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

O=C1NC(=O)N=C2N(c3c(C=C12)cccc3)Cc1ccccc1

InChI:

InChI=1/C18H13N3O2/c22-17-14-10-13-8-4-5-9-15(13)21(16(14)19-18(23)20-17)11-12-6-2-1-3-7-12/h1-10H,11H2,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0677 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -4.74614	SlogP: 3.0049	Reactive groups: 0

Topological Properties
Globularity: 0.141891	Sterimol/B1: 2.18755	Sterimol/B2: 4.89562	Sterimol/B3: 5.98533
Sterimol/B4: 6.4241	Sterimol/L: 12.1955

Surface and Volume Properties
Accessible surface: 495.679	Positive charged surface: 265.415	Negative charged surface: 230.265	Volume: 281
Hydrophobic surface: 351.413	Hydrophilic surface: 144.266

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.