MMsINC Database Search


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MMsINC code: MMs00292669

Type: Neutral
Formula: C₁₇H₂₀N₆O₃

SMILES:

O(C)c1ccc(cc1)/C(=N/Nc1nc2N(C)C(=O)NC(=O)c2n1CC)/C

InChI:

InChI=1/C17H20N6O3/c1-5-23-13-14(22(3)17(25)19-15(13)24)18-16(23)21-20-10(2)11-6-8-12(26-4)9-7-11/h6-9H,5H2,1-4H3,(H,18,21)(H,19,24,25)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3716 kcal/mol

Physical Properties
Molecular Weight: 356.386 g/mol	logS: -3.70184	SlogP: 2.3137	Reactive groups: 0

Topological Properties
Globularity: 0.0161341	Sterimol/B1: 2.03711	Sterimol/B2: 2.54948	Sterimol/B3: 3.43005
Sterimol/B4: 9.03415	Sterimol/L: 18.3542

Surface and Volume Properties
Accessible surface: 617.418	Positive charged surface: 430.219	Negative charged surface: 187.199	Volume: 328.25
Hydrophobic surface: 427.667	Hydrophilic surface: 189.751

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.