MMsINC Database Search


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MMsINC code: MMs00135077

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0777 kcal/mol

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

Topological Properties
Globularity: 0.118169	Sterimol/B1: 2.35642	Sterimol/B2: 4.50591	Sterimol/B3: 5.08155
Sterimol/B4: 6.29294	Sterimol/L: 15.5236

Surface and Volume Properties
Accessible surface: 544.049	Positive charged surface: 441.54	Negative charged surface: 102.509	Volume: 294.625
Hydrophobic surface: 427.796	Hydrophilic surface: 116.253

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.