MMsINC Database Search


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MMsINC code: MMs00374307

Type: Neutral
Formula: C₁₆H₁₁N₅

SMILES:

n1c2c(ncc1)cccc2Nc1c2nccnc2ccc1

InChI:

InChI=1/C16H11N5/c1-3-11-15(19-9-7-17-11)13(5-1)21-14-6-2-4-12-16(14)20-10-8-18-12/h1-10,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.73 kcal/mol

Physical Properties
Molecular Weight: 273.299 g/mol	logS: -1.6036	SlogP: 3.3166	Reactive groups: 0

Topological Properties
Globularity: 0.0555531	Sterimol/B1: 2.097	Sterimol/B2: 2.51037	Sterimol/B3: 4.05624
Sterimol/B4: 7.02802	Sterimol/L: 14.3753

Surface and Volume Properties
Accessible surface: 486.133	Positive charged surface: 353.853	Negative charged surface: 132.28	Volume: 254.5
Hydrophobic surface: 396.577	Hydrophilic surface: 89.556

Pharmacophoric Properties
Hydrogen bond donors: 1	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.