MMsINC Database Search


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MMsINC code: MMs00138657

Type: Neutral
Formula: C₁₆H₁₉N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCO)NCCc1ccccc1)C

InChI:

InChI=1/C16H19N5O3/c1-20-13-12(14(23)19-16(20)24)21(9-10-22)15(18-13)17-8-7-11-5-3-2-4-6-11/h2-6,22H,7-10H2,1H3,(H,17,18)(H,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.10563 kcal/mol

Physical Properties
Molecular Weight: 329.36 g/mol	logS: -2.81935	SlogP: 1.09597	Reactive groups: 0

Topological Properties
Globularity: 0.0627304	Sterimol/B1: 2.3217	Sterimol/B2: 3.40459	Sterimol/B3: 4.0625
Sterimol/B4: 9.99741	Sterimol/L: 16.1628

Surface and Volume Properties
Accessible surface: 591.233	Positive charged surface: 412.141	Negative charged surface: 179.092	Volume: 303.875
Hydrophobic surface: 389.137	Hydrophilic surface: 202.096

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.