MMsINC Database Search


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MMsINC code: MMs03675944

Type: Neutral
Formula: C₁₅H₁₁N₇O₂

SMILES:

O=C(Nc1ncccn1)c1nc(ccc1)C(=O)Nc1ncccn1

InChI:

InChI=1/C15H11N7O2/c23-12(21-14-16-6-2-7-17-14)10-4-1-5-11(20-10)13(24)22-15-18-8-3-9-19-15/h1-9H,(H,16,17,21,23)(H,18,19,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1384 kcal/mol

Physical Properties
Molecular Weight: 321.3 g/mol	logS: -3.38176	SlogP: 1.1662	Reactive groups: 0

Topological Properties
Globularity: 1.28449e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09867	Sterimol/B3: 2.56425
Sterimol/B4: 9.53709	Sterimol/L: 16.6132

Surface and Volume Properties
Accessible surface: 551.282	Positive charged surface: 381.345	Negative charged surface: 169.938	Volume: 282.25
Hydrophobic surface: 386.344	Hydrophilic surface: 164.938

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.