MMsINC Database Search


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MMsINC code: MMs00135078

Type: Neutral
Formula: C₁₅H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)N1CCCCC1C)C

InChI:

InChI=1/C15H21N5O3/c1-10-6-4-5-7-20(10)11(21)8-19-9-16-13-12(19)14(22)18(3)15(23)17(13)2/h9-10H,4-8H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0004 kcal/mol

Physical Properties
Molecular Weight: 319.365 g/mol	logS: -1.83627	SlogP: 1.1923	Reactive groups: 0

Topological Properties
Globularity: 0.128863	Sterimol/B1: 2.3671	Sterimol/B2: 4.21879	Sterimol/B3: 5.8128
Sterimol/B4: 6.13466	Sterimol/L: 14.9283

Surface and Volume Properties
Accessible surface: 542.563	Positive charged surface: 445.711	Negative charged surface: 96.8519	Volume: 295.125
Hydrophobic surface: 429.605	Hydrophilic surface: 112.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.