MMsINC Database Search


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MMsINC code: MMs02819765

Type: Neutral
Formula: C₁₂H₁₁N₅

SMILES:

n1c2c(ncnc2N)n(C)c1-c1ccccc1

InChI:

InChI=1/C12H11N5/c1-17-11(8-5-3-2-4-6-8)16-9-10(13)14-7-15-12(9)17/h2-7H,1H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5033 kcal/mol

Physical Properties
Molecular Weight: 225.255 g/mol	logS: -4.08375	SlogP: 1.9717	Reactive groups: 0

Topological Properties
Globularity: 0.0232189	Sterimol/B1: 2.15881	Sterimol/B2: 2.19671	Sterimol/B3: 2.90711
Sterimol/B4: 6.76662	Sterimol/L: 13.393

Surface and Volume Properties
Accessible surface: 434.031	Positive charged surface: 307.055	Negative charged surface: 126.976	Volume: 214.625
Hydrophobic surface: 282.747	Hydrophilic surface: 151.284

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.