MMsINC Database Search


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MMsINC code: MMs02708532

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

O(Cc1nc2n(c1)C=CC=C2)c1c2ncccc2ccc1

InChI:

InChI=1/C17H13N3O/c1-2-10-20-11-14(19-16(20)8-1)12-21-15-7-3-5-13-6-4-9-18-17(13)15/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7683 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -3.17546	SlogP: 3.7742	Reactive groups: 0

Topological Properties
Globularity: 0.00277671	Sterimol/B1: 2.37306	Sterimol/B2: 2.37702	Sterimol/B3: 4.92229
Sterimol/B4: 5.04137	Sterimol/L: 16.4877

Surface and Volume Properties
Accessible surface: 516.322	Positive charged surface: 302.669	Negative charged surface: 208.616	Volume: 269.625
Hydrophobic surface: 456.731	Hydrophilic surface: 59.591

Pharmacophoric Properties
Hydrogen bond donors: 0	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.