MMsINC Database Search


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MMsINC code: MMs02040756

Type: Neutral
Formula: C₁₂H₁₁N₅

SMILES:

[nH]1ncc2c1ncnc2NCc1ccccc1

InChI:

InChI=1/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-7-16-17-12(10)15-8-14-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8422 kcal/mol

Physical Properties
Molecular Weight: 225.255 g/mol	logS: -3.21058	SlogP: 2.2314	Reactive groups: 0

Topological Properties
Globularity: 0.0835578	Sterimol/B1: 3.61712	Sterimol/B2: 3.61918	Sterimol/B3: 3.75181
Sterimol/B4: 5.15887	Sterimol/L: 14.0729

Surface and Volume Properties
Accessible surface: 443.675	Positive charged surface: 297.319	Negative charged surface: 140.674	Volume: 216.125
Hydrophobic surface: 302.657	Hydrophilic surface: 141.018

Pharmacophoric Properties
Hydrogen bond donors: 4	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.