MMsINC Database Search


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MMsINC code: MMs00497601

Type: Neutral
Formula: C₁₅H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)C)N1CCCCC1)C

InChI:

InChI=1/C15H21N5O3/c1-10(21)9-20-11-12(17(2)15(23)18(3)13(11)22)16-14(20)19-7-5-4-6-8-19/h4-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2276 kcal/mol

Physical Properties
Molecular Weight: 319.365 g/mol	logS: -2.31034	SlogP: 1.3706	Reactive groups: 1

Topological Properties
Globularity: 0.0561881	Sterimol/B1: 2.1328	Sterimol/B2: 2.84313	Sterimol/B3: 3.54162
Sterimol/B4: 9.24978	Sterimol/L: 14.6408

Surface and Volume Properties
Accessible surface: 534.261	Positive charged surface: 422.176	Negative charged surface: 112.085	Volume: 294.375
Hydrophobic surface: 423.484	Hydrophilic surface: 110.777

Pharmacophoric Properties
Hydrogen bond donors: 0	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.