MMsINC Database Search


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MMsINC code: MMs00403873

Type: Neutral
Formula: C₁₂H₁₉N₅O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(O)C)NCCCO)C

InChI:

InChI=1/C12H19N5O4/c1-7(19)6-17-8-9(14-11(17)13-4-3-5-18)16(2)12(21)15-10(8)20/h7,18-19H,3-6H2,1-2H3,(H,13,14)(H,15,20,21)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.7262 kcal/mol

Physical Properties
Molecular Weight: 297.315 g/mol	logS: -1.31642	SlogP: -0.3758	Reactive groups: 0

Topological Properties
Globularity: 0.0478446	Sterimol/B1: 2.03443	Sterimol/B2: 2.8014	Sterimol/B3: 3.11992
Sterimol/B4: 10.2456	Sterimol/L: 14.8815

Surface and Volume Properties
Accessible surface: 531.511	Positive charged surface: 403.404	Negative charged surface: 128.107	Volume: 266.375
Hydrophobic surface: 278.2	Hydrophilic surface: 253.311

Pharmacophoric Properties
Hydrogen bond donors: 4	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.