MMsINC Database Search


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MMsINC code: MMs00263766

Type: Neutral
Formula: C₁₂H₁₉N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCCC)NC)C

InChI:

InChI=1/C12H19N5O2/c1-4-5-6-7-17-8-9(14-11(17)13-2)16(3)12(19)15-10(8)18/h4-7H2,1-3H3,(H,13,14)(H,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-32.8355 kcal/mol

Physical Properties
Molecular Weight: 265.317 g/mol	logS: -2.75194	SlogP: 1.681	Reactive groups: 0

Topological Properties
Globularity: 0.0587612	Sterimol/B1: 2.70526	Sterimol/B2: 3.63525	Sterimol/B3: 4.48421
Sterimol/B4: 6.87906	Sterimol/L: 14.9321

Surface and Volume Properties
Accessible surface: 508.602	Positive charged surface: 410.602	Negative charged surface: 98.0004	Volume: 256.375
Hydrophobic surface: 337.451	Hydrophilic surface: 171.151

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.