MMsINC Database Search


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MMsINC code: MMs01733693

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

O1c2c(C=C(C1=N)c1[nH]c3c(n1)cccc3)cc(OC)cc2

InChI:

InChI=1/C17H13N3O2/c1-21-11-6-7-15-10(8-11)9-12(16(18)22-15)17-19-13-4-2-3-5-14(13)20-17/h2-9,18H,1H3,(H,19,20)/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6426 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -5.05115	SlogP: 3.48177	Reactive groups: 0

Topological Properties
Globularity: 0.00524274	Sterimol/B1: 1.307	Sterimol/B2: 1.87836	Sterimol/B3: 3.05802
Sterimol/B4: 8.11908	Sterimol/L: 17.6588

Surface and Volume Properties
Accessible surface: 523.651	Positive charged surface: 334.077	Negative charged surface: 189.574	Volume: 271.875
Hydrophobic surface: 417.831	Hydrophilic surface: 105.82

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.