MMsINC Database Search


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MMsINC code: MMs00049466

Type: Neutral
Formula: C₁₀H₁₁N₅

SMILES:

n1c(nc(nc1N)N)-c1ccc(cc1)C

InChI:

InChI=1/C10H11N5/c1-6-2-4-7(5-3-6)8-13-9(11)15-10(12)14-8/h2-5H,1H3,(H4,11,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-43.4591 kcal/mol

Physical Properties
Molecular Weight: 201.233 g/mol	logS: -4.25502	SlogP: 1.01142	Reactive groups: 0

Topological Properties
Globularity: 0.00572249	Sterimol/B1: 2.10375	Sterimol/B2: 2.51232	Sterimol/B3: 4.49355
Sterimol/B4: 4.49389	Sterimol/L: 12.6896

Surface and Volume Properties
Accessible surface: 419.188	Positive charged surface: 274.968	Negative charged surface: 138.909	Volume: 194.125
Hydrophobic surface: 220.509	Hydrophilic surface: 198.679

Pharmacophoric Properties
Hydrogen bond donors: 2	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.