MMsINC Database Search


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MMsINC code: MMs00432708

Type: Neutral
Formula: C₁₅H₁₈N₆O

SMILES:

O1CCN(CC1)c1nc(nc(N\N=C\c2cccnc2)c1)C

InChI:

InChI=1/C15H18N6O/c1-12-18-14(20-17-11-13-3-2-4-16-10-13)9-15(19-12)21-5-7-22-8-6-21/h2-4,9-11H,5-8H2,1H3,(H,18,19,20)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.233 kcal/mol

Physical Properties
Molecular Weight: 298.35 g/mol	logS: -1.48533	SlogP: 1.46262	Reactive groups: 0

Topological Properties
Globularity: 0.0156046	Sterimol/B1: 1.969	Sterimol/B2: 2.93204	Sterimol/B3: 3.14441
Sterimol/B4: 7.55821	Sterimol/L: 17.9753

Surface and Volume Properties
Accessible surface: 565.737	Positive charged surface: 448.596	Negative charged surface: 117.14	Volume: 287.875
Hydrophobic surface: 447.379	Hydrophilic surface: 118.358

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.