MMsINC Database Search


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MMsINC code: MMs00075449

Type: Neutral
Formula: C₁₂H₁₁N₅

SMILES:

n1cnc2n(ncc2c1N)Cc1ccccc1

InChI:

InChI=1/C12H11N5/c13-11-10-6-16-17(12(10)15-8-14-11)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5403 kcal/mol

Physical Properties
Molecular Weight: 225.255 g/mol	logS: -3.02901	SlogP: 1.7232	Reactive groups: 0

Topological Properties
Globularity: 0.12652	Sterimol/B1: 2.21104	Sterimol/B2: 4.29585	Sterimol/B3: 4.55866
Sterimol/B4: 5.00984	Sterimol/L: 12.7764

Surface and Volume Properties
Accessible surface: 434.417	Positive charged surface: 298.857	Negative charged surface: 130.198	Volume: 216.125
Hydrophobic surface: 286.167	Hydrophilic surface: 148.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.