MMsINC Database Search


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MMsINC code: MMs00869880

Type: Neutral
Formula: C₁₁H₁₅N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC)NCC=C)C

InChI:

InChI=1/C11H15N5O2/c1-4-6-12-10-13-8-7(16(10)5-2)9(17)14-11(18)15(8)3/h4H,1,5-6H2,2-3H3,(H,12,13)(H,14,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-32.1696 kcal/mol

Physical Properties
Molecular Weight: 249.274 g/mol	logS: -2.01596	SlogP: 1.0669	Reactive groups: 0

Topological Properties
Globularity: 0.0567994	Sterimol/B1: 2.05956	Sterimol/B2: 2.52161	Sterimol/B3: 3.62056
Sterimol/B4: 8.0271	Sterimol/L: 14.1246

Surface and Volume Properties
Accessible surface: 471.54	Positive charged surface: 334.115	Negative charged surface: 137.425	Volume: 232.25
Hydrophobic surface: 247.786	Hydrophilic surface: 223.754

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.