MMsINC Database Search


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MMsINC code: MMs01780758

Type: Neutral
Formula: C₁₁H₁₅N₅O₂

SMILES:

OC(=O)CCCCCNc1ncnc2[nH]cnc12

InChI:

InChI=1/C11H15N5O2/c17-8(18)4-2-1-3-5-12-10-9-11(14-6-13-9)16-7-15-10/h6-7H,1-5H2,(H,17,18)(H2,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4628 kcal/mol

Physical Properties
Molecular Weight: 249.274 g/mol	logS: -2.06273	SlogP: 1.4098	Reactive groups: 0

Topological Properties
Globularity: 0.0133358	Sterimol/B1: 2.37362	Sterimol/B2: 2.37673	Sterimol/B3: 2.44571
Sterimol/B4: 6.75167	Sterimol/L: 17.5884

Surface and Volume Properties
Accessible surface: 496.673	Positive charged surface: 390.038	Negative charged surface: 106.635	Volume: 232.125
Hydrophobic surface: 261.82	Hydrophilic surface: 234.853

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs01780759
IBS-ZINC02010754