MMsINC Database Search


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MMsINC code: MMs00138842

Type: Neutral
Formula: C₁₆H₁₅N₅O

SMILES:

O=C(C)c1cnc(nc1C)Nc1nc(c2c(n1)cccc2)C

InChI:

InChI=1/C16H15N5O/c1-9-12-6-4-5-7-14(12)20-16(19-9)21-15-17-8-13(11(3)22)10(2)18-15/h4-8H,1-3H3,(H,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3824 kcal/mol

Physical Properties
Molecular Weight: 293.33 g/mol	logS: -4.80013	SlogP: 2.98284	Reactive groups: 0

Topological Properties
Globularity: 0.00837031	Sterimol/B1: 2.43604	Sterimol/B2: 2.51661	Sterimol/B3: 2.54885
Sterimol/B4: 7.5508	Sterimol/L: 14.7625

Surface and Volume Properties
Accessible surface: 521.658	Positive charged surface: 334.622	Negative charged surface: 182.402	Volume: 279.875
Hydrophobic surface: 406.722	Hydrophilic surface: 114.936

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.