MMsINC Database Search


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MMsINC code: MMs03143840

Type: Neutral
Formula: C₁₅H₂₂N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(O)C\N=C/1\N(CCC\1)C)C

InChI:

InChI=1/C15H22N6O3/c1-18-6-4-5-11(18)16-7-10(22)8-21-9-17-13-12(21)14(23)20(3)15(24)19(13)2/h9-10,22H,4-8H2,1-3H3/b16-11+/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4418 kcal/mol

Physical Properties
Molecular Weight: 334.38 g/mol	logS: -0.87967	SlogP: 0.2763	Reactive groups: 0

Topological Properties
Globularity: 0.0703858	Sterimol/B1: 2.55524	Sterimol/B2: 3.3384	Sterimol/B3: 5.09308
Sterimol/B4: 6.34687	Sterimol/L: 16.5939

Surface and Volume Properties
Accessible surface: 587.396	Positive charged surface: 495.175	Negative charged surface: 92.2217	Volume: 314.125
Hydrophobic surface: 453.751	Hydrophilic surface: 133.645

Pharmacophoric Properties
Hydrogen bond donors: 1	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.