MMsINC Database Search


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MMsINC code: MMs00078023

Type: Neutral
Formula: C₁₆H₁₉N₅O₂

SMILES:

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

InChI:

InChI=1/C16H19N5O2/c1-3-21-12-13(20(2)16(23)19-14(12)22)18-15(21)17-10-9-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,17,18)(H,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.60792 kcal/mol

Physical Properties
Molecular Weight: 313.361 g/mol	logS: -3.3491	SlogP: 2.12357	Reactive groups: 0

Topological Properties
Globularity: 0.0609219	Sterimol/B1: 2.55321	Sterimol/B2: 2.93029	Sterimol/B3: 4.49645
Sterimol/B4: 9.03569	Sterimol/L: 16.1498

Surface and Volume Properties
Accessible surface: 572.217	Positive charged surface: 394.275	Negative charged surface: 177.942	Volume: 299.125
Hydrophobic surface: 398.749	Hydrophilic surface: 173.468

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.