MMsINC Database Search


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MMsINC code: MMs00085614

Type: Neutral
Formula: C₁₀H₁₂N₆

SMILES:

n1c(nc(nc1N(C)C)N)-c1cccnc1

InChI:

InChI=1/C10H12N6/c1-16(2)10-14-8(13-9(11)15-10)7-4-3-5-12-6-7/h3-6H,1-2H3,(H2,11,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-30.5352 kcal/mol

Physical Properties
Molecular Weight: 216.248 g/mol	logS: -2.72949	SlogP: 0.5818	Reactive groups: 0

Topological Properties
Globularity: 0.0121859	Sterimol/B1: 1.9992	Sterimol/B2: 2.3752	Sterimol/B3: 2.51466
Sterimol/B4: 7.76553	Sterimol/L: 13.2274

Surface and Volume Properties
Accessible surface: 430.926	Positive charged surface: 352.206	Negative charged surface: 73.1841	Volume: 207.25
Hydrophobic surface: 301.8	Hydrophilic surface: 129.126

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.