MMsINC Database Search


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MMsINC code: MMs02222184

Type: Neutral
Formula: C₁₈H₁₃N₃O

SMILES:

O=C1N2C(=Cc3c1cncc3)c1[nH]c3c(c1CC2)cccc3

InChI:

InChI=1/C18H13N3O/c22-18-14-10-19-7-5-11(14)9-16-17-13(6-8-21(16)18)12-3-1-2-4-15(12)20-17/h1-5,7,9-10,20H,6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.132 kcal/mol

Physical Properties
Molecular Weight: 287.322 g/mol	logS: -3.25524	SlogP: 3.07287	Reactive groups: 0

Topological Properties
Globularity: 0.0147116	Sterimol/B1: 2.7441	Sterimol/B2: 3.21412	Sterimol/B3: 4.51453
Sterimol/B4: 4.74536	Sterimol/L: 15.2688

Surface and Volume Properties
Accessible surface: 492.769	Positive charged surface: 319.888	Negative charged surface: 167.037	Volume: 270.125
Hydrophobic surface: 424.747	Hydrophilic surface: 68.022

Pharmacophoric Properties
Hydrogen bond donors: 1	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.