MMsINC Database Search


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MMsINC code: MMs02262945

Type: Neutral
Formula: C₁₁H₁₅N₅O

SMILES:

OCC1CC(n2c3ncnc(N)c3nc2)CC1

InChI:

InChI=1/C11H15N5O/c12-10-9-11(14-5-13-10)16(6-15-9)8-2-1-7(3-8)4-17/h5-8,17H,1-4H2,(H2,12,13,14)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8925 kcal/mol

Physical Properties
Molecular Weight: 233.275 g/mol	logS: -2.02603	SlogP: 0.8375	Reactive groups: 0

Topological Properties
Globularity: 0.0905246	Sterimol/B1: 2.47129	Sterimol/B2: 3.02073	Sterimol/B3: 4.0945
Sterimol/B4: 5.51745	Sterimol/L: 14.507

Surface and Volume Properties
Accessible surface: 445.63	Positive charged surface: 355.398	Negative charged surface: 90.2316	Volume: 218.25
Hydrophobic surface: 237.86	Hydrophilic surface: 207.77

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.