MMsINC Database Search


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MMsINC code: MMs00087181

Type: Neutral
Formula: C₁₄H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)N1CCCCC1)C

InChI:

InChI=1/C14H19N5O3/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)18-6-4-3-5-7-18/h9H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.53032 kcal/mol

Physical Properties
Molecular Weight: 305.338 g/mol	logS: -1.50906	SlogP: 0.8038	Reactive groups: 0

Topological Properties
Globularity: 0.0769773	Sterimol/B1: 3.06795	Sterimol/B2: 3.24155	Sterimol/B3: 4.0274
Sterimol/B4: 6.60267	Sterimol/L: 15.5481

Surface and Volume Properties
Accessible surface: 526.115	Positive charged surface: 426.087	Negative charged surface: 100.028	Volume: 279.625
Hydrophobic surface: 415.355	Hydrophilic surface: 110.76

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.