MMsINC Database Search


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MMsINC code: MMs02746620

Type: Neutral
Formula: C₁₄H₁₉N₅O₃

SMILES:

O=C1N(CCCCC1)Cn1c2N(C)C(=O)N(C)C(=O)c2nc1

InChI:

InChI=1/C14H19N5O3/c1-16-12-11(13(21)17(2)14(16)22)15-8-19(12)9-18-7-5-3-4-6-10(18)20/h8H,3-7,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2723 kcal/mol

Physical Properties
Molecular Weight: 305.338 g/mol	logS: -1.09648	SlogP: 1.1514	Reactive groups: 0

Topological Properties
Globularity: 0.084028	Sterimol/B1: 2.08004	Sterimol/B2: 3.92115	Sterimol/B3: 4.19108
Sterimol/B4: 6.99052	Sterimol/L: 14.3467

Surface and Volume Properties
Accessible surface: 493.529	Positive charged surface: 358.019	Negative charged surface: 135.51	Volume: 276.75
Hydrophobic surface: 361.444	Hydrophilic surface: 132.085

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.