MMsINC Database Search


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MMsINC code: MMs03398705

Type: Neutral
Formula: C₁₄H₁₉N₅O₄

SMILES:

O1C(n2c3ncnc(NC(=O)CCC)c3nc2)C(O)CC1CO

InChI:

InChI=1/C14H19N5O4/c1-2-3-10(22)18-12-11-13(16-6-15-12)19(7-17-11)14-9(21)4-8(5-20)23-14/h6-9,14,20-21H,2-5H2,1H3,(H,15,16,18,22)/t8-,9+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1314 kcal/mol

Physical Properties
Molecular Weight: 321.337 g/mol	logS: -2.57255	SlogP: 0.3011	Reactive groups: 0

Topological Properties
Globularity: 0.0291324	Sterimol/B1: 3.01158	Sterimol/B2: 3.32353	Sterimol/B3: 3.43284
Sterimol/B4: 5.87519	Sterimol/L: 18.6255

Surface and Volume Properties
Accessible surface: 570.255	Positive charged surface: 443.592	Negative charged surface: 126.663	Volume: 289.75
Hydrophobic surface: 316.099	Hydrophilic surface: 254.156

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.