MMsINC Database Search


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MMsINC code: MMs00866487

Type: Neutral
Formula: C₁₇H₁₅N₇O

SMILES:

O=C(Nc1ncccc1)C=1C(n2nnnc2NC=1C)c1ccccc1

InChI:

InChI=1/C17H15N7O/c1-11-14(16(25)20-13-9-5-6-10-18-13)15(12-7-3-2-4-8-12)24-17(19-11)21-22-23-24/h2-10,15H,1H3,(H,18,20,25)(H,19,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3332 kcal/mol

Physical Properties
Molecular Weight: 333.355 g/mol	logS: -3.18228	SlogP: 2.0912	Reactive groups: 0

Topological Properties
Globularity: 0.179858	Sterimol/B1: 2.4284	Sterimol/B2: 3.09738	Sterimol/B3: 4.77497
Sterimol/B4: 9.18678	Sterimol/L: 14.9677

Surface and Volume Properties
Accessible surface: 551.72	Positive charged surface: 296.634	Negative charged surface: 221.194	Volume: 302.875
Hydrophobic surface: 433.729	Hydrophilic surface: 117.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.