MMsINC Database Search


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MMsINC code: MMs02372102

Type: Neutral
Formula: C₁₃H₁₉N₅O₃

SMILES:

OC(=O)CCn1c2ncnc(NCCC(CO)C)c2nc1

InChI:

InChI=1/C13H19N5O3/c1-9(6-19)2-4-14-12-11-13(16-7-15-12)18(8-17-11)5-3-10(20)21/h7-9,19H,2-6H2,1H3,(H,20,21)(H,14,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9498 kcal/mol

Physical Properties
Molecular Weight: 293.327 g/mol	logS: -1.7542	SlogP: 0.9978	Reactive groups: 0

Topological Properties
Globularity: 0.0320735	Sterimol/B1: 2.40518	Sterimol/B2: 3.74566	Sterimol/B3: 4.14915
Sterimol/B4: 5.26933	Sterimol/L: 19.3029

Surface and Volume Properties
Accessible surface: 558.666	Positive charged surface: 432.731	Negative charged surface: 125.935	Volume: 273.25
Hydrophobic surface: 290.398	Hydrophilic surface: 268.268

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02372103
NCID-ZINC01856397