MMsINC Database Search


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MMsINC code: MMs00330931

Type: Neutral
Formula: C₁₆H₁₉N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1)NCC(O)C)C

InChI:

InChI=1/C16H19N5O3/c1-10(22)8-17-15-18-13-12(14(23)19-16(24)20(13)2)21(15)9-11-6-4-3-5-7-11/h3-7,10,22H,8-9H2,1-2H3,(H,17,18)(H,19,23,24)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.11973 kcal/mol

Physical Properties
Molecular Weight: 329.36 g/mol	logS: -3.08509	SlogP: 1.2901	Reactive groups: 0

Topological Properties
Globularity: 0.118148	Sterimol/B1: 3.43057	Sterimol/B2: 3.88733	Sterimol/B3: 4.88685
Sterimol/B4: 8.11769	Sterimol/L: 14.0087

Surface and Volume Properties
Accessible surface: 561.921	Positive charged surface: 389.037	Negative charged surface: 172.884	Volume: 306.625
Hydrophobic surface: 354.683	Hydrophilic surface: 207.238

Pharmacophoric Properties
Hydrogen bond donors: 3	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.