MMsINC Database Search


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MMsINC code: MMs01885051

Type: Neutral
Formula: C₁₈H₂₀N₆O₃

SMILES:

O(CC=C)c1ccc(cc1)\C=N\Nc1nc2N(C)C(=O)N(C)C(=O)c2n1C

InChI:

InChI=1/C18H20N6O3/c1-5-10-27-13-8-6-12(7-9-13)11-19-21-17-20-15-14(22(17)2)16(25)24(4)18(26)23(15)3/h5-9,11H,1,10H2,2-4H3,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2224 kcal/mol

Physical Properties
Molecular Weight: 368.397 g/mol	logS: -3.45871	SlogP: 2.4319	Reactive groups: 0

Topological Properties
Globularity: 0.00751079	Sterimol/B1: 2.27699	Sterimol/B2: 2.5432	Sterimol/B3: 2.70063
Sterimol/B4: 8.32959	Sterimol/L: 20.45

Surface and Volume Properties
Accessible surface: 661.368	Positive charged surface: 473.876	Negative charged surface: 187.492	Volume: 345.875
Hydrophobic surface: 455.355	Hydrophilic surface: 206.013

Pharmacophoric Properties
Hydrogen bond donors: 1	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.