MMsINC Database Search


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MMsINC code: MMs02405741

Type: Neutral
Formula: C₁₁H₁₅N₅O₂

SMILES:

OC(=O)C(Nc1ncnc2[nH]cnc12)CCCC

InChI:

InChI=1/C11H15N5O2/c1-2-3-4-7(11(17)18)16-10-8-9(13-5-12-8)14-6-15-10/h5-7H,2-4H2,1H3,(H,17,18)(H2,12,13,14,15,16)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0595 kcal/mol

Physical Properties
Molecular Weight: 249.274 g/mol	logS: -3.13492	SlogP: 1.4082	Reactive groups: 0

Topological Properties
Globularity: 0.121104	Sterimol/B1: 2.24489	Sterimol/B2: 3.50117	Sterimol/B3: 3.96167
Sterimol/B4: 8.0912	Sterimol/L: 13.2853

Surface and Volume Properties
Accessible surface: 480.094	Positive charged surface: 366.797	Negative charged surface: 113.297	Volume: 231
Hydrophobic surface: 253.683	Hydrophilic surface: 226.411

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02405742
NCID-ZINC04783269