MMsINC Database Search


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MMsINC code: MMs01876529

Type: Neutral
Formula: C₁₆H₁₅N₅O

SMILES:

o1c2c(ncnc2NCCCn2ccnc2)c2c1cccc2

InChI:

InChI=1/C16H15N5O/c1-2-5-13-12(4-1)14-15(22-13)16(20-10-19-14)18-6-3-8-21-9-7-17-11-21/h1-2,4-5,7,9-11H,3,6,8H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4679 kcal/mol

Physical Properties
Molecular Weight: 293.33 g/mol	logS: -4.15061	SlogP: 3.3411	Reactive groups: 0

Topological Properties
Globularity: 0.0246255	Sterimol/B1: 3.47627	Sterimol/B2: 3.73856	Sterimol/B3: 3.86074
Sterimol/B4: 6.44318	Sterimol/L: 18.0325

Surface and Volume Properties
Accessible surface: 555.626	Positive charged surface: 402.739	Negative charged surface: 147.044	Volume: 278.875
Hydrophobic surface: 420.984	Hydrophilic surface: 134.642

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.