MMsINC Database Search


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MMsINC code: MMs01927683

Type: Neutral
Formula: C₁₆H₁₈N₆O₃

SMILES:

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

InChI:

InChI=1/C16H18N6O3/c1-4-25-11-7-5-10(6-8-11)9-17-20-15-18-13-12(21(15)2)14(23)19-16(24)22(13)3/h5-9H,4H2,1-3H3,(H,18,20)(H,19,23,24)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8213 kcal/mol

Physical Properties
Molecular Weight: 342.359 g/mol	logS: -3.39568	SlogP: 1.9236	Reactive groups: 0

Topological Properties
Globularity: 0.00647638	Sterimol/B1: 2.50698	Sterimol/B2: 2.50983	Sterimol/B3: 3.91747
Sterimol/B4: 6.72274	Sterimol/L: 18.3094

Surface and Volume Properties
Accessible surface: 613.471	Positive charged surface: 437.669	Negative charged surface: 175.802	Volume: 316.375
Hydrophobic surface: 393.932	Hydrophilic surface: 219.539

Pharmacophoric Properties
Hydrogen bond donors: 2	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.