MMsINC Database Search


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MMsINC code: MMs01898850

Type: Neutral
Formula: C₂₀H₁₅N₇O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)NNc1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C20H15N7O/c28-20(22-15-11-5-7-12-6-1-2-8-13(12)15)27-26-19-23-18-17(24-25-19)14-9-3-4-10-16(14)21-18/h1-11H,(H2,22,27,28)(H2,21,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.04 kcal/mol

Physical Properties
Molecular Weight: 369.388 g/mol	logS: -7.19452	SlogP: 3.8079	Reactive groups: 0

Topological Properties
Globularity: 0.00616282	Sterimol/B1: 2.24205	Sterimol/B2: 2.51306	Sterimol/B3: 3.02188
Sterimol/B4: 7.24015	Sterimol/L: 20.0386

Surface and Volume Properties
Accessible surface: 618.662	Positive charged surface: 325.845	Negative charged surface: 276.537	Volume: 332.75
Hydrophobic surface: 444.187	Hydrophilic surface: 174.475

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.