MMsINC Database Search


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MMsINC code: MMs02379677

Type: Neutral
Formula: C₁₁H₁₅N₅O

SMILES:

O1CCCC1n1c2ncnc(N(C)C)c2nc1

InChI:

InChI=1/C11H15N5O/c1-15(2)10-9-11(13-6-12-10)16(7-14-9)8-4-3-5-17-8/h6-8H,3-5H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4307 kcal/mol

Physical Properties
Molecular Weight: 233.275 g/mol	logS: -2.18037	SlogP: 1.2968	Reactive groups: 0

Topological Properties
Globularity: 0.0601118	Sterimol/B1: 3.02042	Sterimol/B2: 3.33351	Sterimol/B3: 3.94462
Sterimol/B4: 4.89459	Sterimol/L: 13.6991

Surface and Volume Properties
Accessible surface: 438.919	Positive charged surface: 381.446	Negative charged surface: 57.4724	Volume: 221.875
Hydrophobic surface: 348.633	Hydrophilic surface: 90.286

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.