MMsINC Database Search


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MMsINC code: MMs00484283

Type: Neutral
Formula: C₁₀H₁₅N₅O₄

SMILES:

OC(=O)CNC(=O)CNC(=O)C(N)Cc1nc[nH]c1

InChI:

InChI=1/C10H15N5O4/c11-7(1-6-2-12-5-15-6)10(19)14-3-8(16)13-4-9(17)18/h2,5,7H,1,3-4,11H2,(H,12,15)(H,13,16)(H,14,19)(H,17,18)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4502 kcal/mol

Physical Properties
Molecular Weight: 269.261 g/mol	logS: -0.20939	SlogP: -2.40353	Reactive groups: 0

Topological Properties
Globularity: 0.0349899	Sterimol/B1: 2.36618	Sterimol/B2: 3.4764	Sterimol/B3: 3.97482
Sterimol/B4: 4.64818	Sterimol/L: 17.901

Surface and Volume Properties
Accessible surface: 517.911	Positive charged surface: 373.812	Negative charged surface: 144.099	Volume: 235.75
Hydrophobic surface: 199.553	Hydrophilic surface: 318.358

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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.