MMsINC Database Search


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MMsINC code: MMs00268591

Type: Neutral
Formula: C₁₃H₂₁N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCCC)NCCO)C

InChI:

InChI=1/C13H21N5O3/c1-3-4-5-7-18-9-10(15-12(18)14-6-8-19)17(2)13(21)16-11(9)20/h19H,3-8H2,1-2H3,(H,14,15)(H,16,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.8282 kcal/mol

Physical Properties
Molecular Weight: 295.343 g/mol	logS: -2.5494	SlogP: 1.0435	Reactive groups: 0

Topological Properties
Globularity: 0.0642893	Sterimol/B1: 2.73019	Sterimol/B2: 3.61778	Sterimol/B3: 4.29517
Sterimol/B4: 8.28172	Sterimol/L: 14.9366

Surface and Volume Properties
Accessible surface: 553.955	Positive charged surface: 439.841	Negative charged surface: 114.113	Volume: 281.875
Hydrophobic surface: 334.914	Hydrophilic surface: 219.041

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.