MMsINC Database Search


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MMsINC code: MMs01897152

Type: Neutral
Formula: C₁₇H₂₀N₆O₃

SMILES:

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

InChI:

InChI=1/C17H20N6O3/c1-5-26-12-8-6-11(7-9-12)10-18-20-16-19-14-13(21(16)2)15(24)23(4)17(25)22(14)3/h6-10H,5H2,1-4H3,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4814 kcal/mol

Physical Properties
Molecular Weight: 356.386 g/mol	logS: -3.28969	SlogP: 2.2658	Reactive groups: 0

Topological Properties
Globularity: 0.00674394	Sterimol/B1: 2.50919	Sterimol/B2: 2.51902	Sterimol/B3: 3.43336
Sterimol/B4: 7.04545	Sterimol/L: 19.469

Surface and Volume Properties
Accessible surface: 645.182	Positive charged surface: 484.904	Negative charged surface: 160.278	Volume: 332.75
Hydrophobic surface: 471.24	Hydrophilic surface: 173.942

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.