MMsINC Database Search


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MMsINC code: MMs02382153

Type: Neutral
Formula: C₁₁H₁₃N₅O₂

SMILES:

O=C(Nc1ncnc2ncn(c12)C(=O)CC)CC

InChI:

InChI=1/C11H13N5O2/c1-3-7(17)15-11-9-10(12-5-13-11)14-6-16(9)8(18)4-2/h5-6H,3-4H2,1-2H3,(H,12,13,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6278 kcal/mol

Physical Properties
Molecular Weight: 247.258 g/mol	logS: -2.68487	SlogP: 1.225	Reactive groups: 0

Topological Properties
Globularity: 0.0576816	Sterimol/B1: 2.97236	Sterimol/B2: 3.30108	Sterimol/B3: 5.41786
Sterimol/B4: 6.12452	Sterimol/L: 12.6485

Surface and Volume Properties
Accessible surface: 448.928	Positive charged surface: 306.556	Negative charged surface: 142.372	Volume: 224.125
Hydrophobic surface: 249.517	Hydrophilic surface: 199.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.