MMsINC Database Search


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MMsINC code: MMs00829704

Type: Neutral
Formula: C₁₂H₁₇N₅O₂

SMILES:

O=C1NC(=O)N(c2nc([nH]c12)N1CCCCCC1)C

InChI:

InChI=1/C12H17N5O2/c1-16-9-8(10(18)15-12(16)19)13-11(14-9)17-6-4-2-3-5-7-17/h2-7H2,1H3,(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)=29.2565 kcal/mol

Physical Properties
Molecular Weight: 263.301 g/mol	logS: -2.38538	SlogP: 1.0897	Reactive groups: 0

Topological Properties
Globularity: 0.0465634	Sterimol/B1: 2.01374	Sterimol/B2: 2.95772	Sterimol/B3: 3.38691
Sterimol/B4: 7.11175	Sterimol/L: 13.9858

Surface and Volume Properties
Accessible surface: 464.725	Positive charged surface: 354.361	Negative charged surface: 110.365	Volume: 241.125
Hydrophobic surface: 285.738	Hydrophilic surface: 178.987

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.