MMsINC Database Search


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MMsINC code: MMs00086082

Type: Neutral
Formula: C₁₅H₂₃N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(C)C)N1CCCCC1)C

InChI:

InChI=1/C15H23N5O2/c1-10(2)9-20-11-12(18(3)15(22)17-13(11)21)16-14(20)19-7-5-4-6-8-19/h10H,4-9H2,1-3H3,(H,17,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7301 kcal/mol

Physical Properties
Molecular Weight: 305.382 g/mol	logS: -2.80837	SlogP: 2.0954	Reactive groups: 0

Topological Properties
Globularity: 0.137973	Sterimol/B1: 2.60129	Sterimol/B2: 3.25559	Sterimol/B3: 4.68591
Sterimol/B4: 8.37073	Sterimol/L: 13.7616

Surface and Volume Properties
Accessible surface: 527.191	Positive charged surface: 408.941	Negative charged surface: 118.25	Volume: 296.625
Hydrophobic surface: 364.745	Hydrophilic surface: 162.446

Pharmacophoric Properties
Hydrogen bond donors: 1	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.