MMsINC Database Search


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MMsINC code: MMs03051483

Type: Neutral
Formula: C₁₁H₁₁N₅

SMILES:

n1c(c2CCNc2nc1N)-c1ncccc1

InChI:

InChI=1/C11H11N5/c12-11-15-9(8-3-1-2-5-13-8)7-4-6-14-10(7)16-11/h1-3,5H,4,6H2,(H3,12,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2583 kcal/mol

Physical Properties
Molecular Weight: 213.244 g/mol	logS: -2.00779	SlogP: 1.08877	Reactive groups: 0

Topological Properties
Globularity: 0.0319	Sterimol/B1: 2.24597	Sterimol/B2: 2.94935	Sterimol/B3: 4.62721
Sterimol/B4: 5.39369	Sterimol/L: 12.0136

Surface and Volume Properties
Accessible surface: 420.017	Positive charged surface: 317.014	Negative charged surface: 103.003	Volume: 202.375
Hydrophobic surface: 241.543	Hydrophilic surface: 178.474

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.