MMsINC Database Search


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MMsINC code: MMs00138462

Type: Neutral
Formula: C₁₄H₁₉N₅O₄

SMILES:

O1CCCC1CNC(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C14H19N5O4/c1-17-12-11(13(21)18(2)14(17)22)19(8-16-12)7-10(20)15-6-9-4-3-5-23-9/h8-9H,3-7H2,1-2H3,(H,15,20)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.54543 kcal/mol

Physical Properties
Molecular Weight: 321.337 g/mol	logS: -1.55592	SlogP: 0.0865	Reactive groups: 0

Topological Properties
Globularity: 0.051802	Sterimol/B1: 2.56795	Sterimol/B2: 3.60545	Sterimol/B3: 4.58827
Sterimol/B4: 6.28661	Sterimol/L: 17.1419

Surface and Volume Properties
Accessible surface: 566.071	Positive charged surface: 461.222	Negative charged surface: 104.849	Volume: 291.75
Hydrophobic surface: 429.054	Hydrophilic surface: 137.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: no related molecules available.