MMsINC Database Search


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MMsINC code: MMs03266493

Type: Neutral
Formula: C₁₀H₁₁N₅

SMILES:

n1cc(N)ccc1Nc1ncc(N)cc1

InChI:

InChI=1/C10H11N5/c11-7-1-3-9(13-5-7)15-10-4-2-8(12)6-14-10/h1-6H,11-12H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1171 kcal/mol

Physical Properties
Molecular Weight: 201.233 g/mol	logS: -0.5532	SlogP: 1.3846	Reactive groups: 0

Topological Properties
Globularity: 0.000461247	Sterimol/B1: 2.097	Sterimol/B2: 2.20714	Sterimol/B3: 3.26474
Sterimol/B4: 4.59126	Sterimol/L: 13.7946

Surface and Volume Properties
Accessible surface: 409.454	Positive charged surface: 310.192	Negative charged surface: 99.2624	Volume: 193.5
Hydrophobic surface: 245.049	Hydrophilic surface: 164.405

Pharmacophoric Properties
Hydrogen bond donors: 3	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.