MMsINC Database Search


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MMsINC code: MMs00170552

Type: Neutral
Formula: C₁₇H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(O)CN(C)c1ccccc1)C

InChI:

InChI=1/C17H21N5O3/c1-19(12-7-5-4-6-8-12)9-13(23)10-22-11-18-15-14(22)16(24)21(3)17(25)20(15)2/h4-8,11,13,23H,9-10H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4182 kcal/mol

Physical Properties
Molecular Weight: 343.387 g/mol	logS: -2.20754	SlogP: 1.2886	Reactive groups: 0

Topological Properties
Globularity: 0.0845336	Sterimol/B1: 2.55704	Sterimol/B2: 4.55631	Sterimol/B3: 5.04651
Sterimol/B4: 5.79749	Sterimol/L: 15.518

Surface and Volume Properties
Accessible surface: 580.01	Positive charged surface: 442.242	Negative charged surface: 137.768	Volume: 323.125
Hydrophobic surface: 480.548	Hydrophilic surface: 99.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.