MMsINC Database Search


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MMsINC code: MMs02620603

Type: Neutral
Formula: C₁₅H₁₈N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(O)c1ccccc1)NN)C

InChI:

InChI=1/C15H18N6O3/c1-19-12-11(13(23)20(2)15(19)24)21(14(17-12)18-16)8-10(22)9-6-4-3-5-7-9/h3-7,10,22H,8,16H2,1-2H3,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1595 kcal/mol

Physical Properties
Molecular Weight: 330.348 g/mol	logS: -2.55624	SlogP: 0.906	Reactive groups: 0

Topological Properties
Globularity: 0.0291175	Sterimol/B1: 2.80919	Sterimol/B2: 3.0858	Sterimol/B3: 5.26959
Sterimol/B4: 6.50565	Sterimol/L: 15.6958

Surface and Volume Properties
Accessible surface: 550.418	Positive charged surface: 388.757	Negative charged surface: 161.662	Volume: 298.25
Hydrophobic surface: 355.718	Hydrophilic surface: 194.7

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.