MMsINC Database Search


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MMsINC code: MMs03432266

Type: Neutral
Formula: C₁₀H₁₂N₄

SMILES:

n1c(N)c2cc(C)c(cc2nc1N)C

InChI:

InChI=1/C10H12N4/c1-5-3-7-8(4-6(5)2)13-10(12)14-9(7)11/h3-4H,1-2H3,(H4,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.887 kcal/mol

Physical Properties
Molecular Weight: 188.234 g/mol	logS: -3.43702	SlogP: 1.41104	Reactive groups: 0

Topological Properties
Globularity: 0.0164608	Sterimol/B1: 2.10188	Sterimol/B2: 2.51211	Sterimol/B3: 3.3249
Sterimol/B4: 5.37118	Sterimol/L: 11.6136

Surface and Volume Properties
Accessible surface: 388.474	Positive charged surface: 258.852	Negative charged surface: 124.03	Volume: 183.75
Hydrophobic surface: 203.494	Hydrophilic surface: 184.98

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.