MMsINC Database Search


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MMsINC code: MMs02292087

Type: Neutral
Formula: C₁₅H₁₆N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)CNC(=O)c1ccc(N)cc1)C

InChI:

InChI=1/C15H16N6O3/c1-20-12-11(14(23)21(2)15(20)24)18-10(19-12)7-17-13(22)8-3-5-9(16)6-4-8/h3-6H,7,16H2,1-2H3,(H,17,22)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8959 kcal/mol

Physical Properties
Molecular Weight: 328.332 g/mol	logS: -2.26105	SlogP: 0.8301	Reactive groups: 0

Topological Properties
Globularity: 0.0877592	Sterimol/B1: 1.97969	Sterimol/B2: 3.79763	Sterimol/B3: 5.13705
Sterimol/B4: 7.08213	Sterimol/L: 17.4842

Surface and Volume Properties
Accessible surface: 574.582	Positive charged surface: 400.629	Negative charged surface: 173.953	Volume: 291.25
Hydrophobic surface: 338.01	Hydrophilic surface: 236.572

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.