MMsINC Database Search


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MMsINC code: MMs00086703

Type: Neutral
Formula: C₁₄H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NC1CCCC1)C

InChI:

InChI=1/C14H19N5O3/c1-17-12-11(13(21)18(2)14(17)22)19(8-15-12)7-10(20)16-9-5-3-4-6-9/h8-9H,3-7H2,1-2H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.72965 kcal/mol

Physical Properties
Molecular Weight: 305.338 g/mol	logS: -1.81682	SlogP: 0.8501	Reactive groups: 0

Topological Properties
Globularity: 0.0576117	Sterimol/B1: 2.7116	Sterimol/B2: 3.24207	Sterimol/B3: 4.3878
Sterimol/B4: 6.50757	Sterimol/L: 15.7233

Surface and Volume Properties
Accessible surface: 543.129	Positive charged surface: 430.86	Negative charged surface: 112.269	Volume: 282.625
Hydrophobic surface: 423.244	Hydrophilic surface: 119.885

Pharmacophoric Properties
Hydrogen bond donors: 1	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.